3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane

C104H105Cl5N10O8 — CID 160604190

IUPAC3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane
SMILESC.C.C.C.CC(C)(C)c1ccccc1CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.CC(C)(C)c1ccccc1CC1N=C(c2ccc3[nH]c(=O)[nH]c3c2)c2cc(Cl)ccc2NC1=O.CC(C)c1ccccc1CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN4O2.C26H25ClN2O2.C25H23ClN2O2.C22H16Cl2N2O2.4CH4/c1-27(2,3)19-7-5-4-6-15(19)12-23-25(33)30-20-11-9-17(28)14-18(20)24(29-23)16-8-10-21-22(13-16)32-26(34)31-21;1-26(2,3)21-7-5-4-6-17(21)14-23-25(31)29-22-13-10-18(27)15-20(22)24(28-23)16-8-11-19(30)12-9-16;1-15(2)20-6-4-3-5-17(20)13-23-25(30)28-22-12-9-18(26)14-21(22)24(27-23)16-7-10-19(29)11-8-16;23-15-7-10-19-17(12-15)21(13-5-8-16(27)9-6-13)25-20(22(28)26-19)11-14-3-1-2-4-18(14)24;;;;/h4-11,13-14,23H,12H2,1-3H3,(H,30,33)(H2,31,32,34);4-13,15,23,30H,14H2,1-3H3,(H,29,31);3-12,14-15,23,29H,13H2,1-2H3,(H,28,30);1-10,12,20,27H,11H2,(H,26,28);4*1H4
InChIKeyREQVFPKPNZIENJ-UHFFFAOYSA-N
MW1800.31 g/mol
LogP24.17
Rot. Bonds13

About 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane

3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane (PubChem CID 160604190) has the molecular formula C104H105Cl5N10O8 and a molecular weight of 1800.31 g/mol. Its IUPAC name is 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane.

Molecular Properties

Compound Name3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane
PubChem CID160604190
Molecular FormulaC104H105Cl5N10O8
Molecular Weight1800.31 g/mol
Exact Mass1796.66
IUPAC Name3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane
SMILESC.C.C.C.CC(C)(C)c1ccccc1CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.CC(C)(C)c1ccccc1CC1N=C(c2ccc3[nH]c(=O)[nH]c3c2)c2cc(Cl)ccc2NC1=O.CC(C)c1ccccc1CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN4O2.C26H25ClN2O2.C25H23ClN2O2.C22H16Cl2N2O2.4CH4/c1-27(2,3)19-7-5-4-6-15(19)12-23-25(33)30-20-11-9-17(28)14-18(20)24(29-23)16-8-10-21-22(13-16)32-26(34)31-21;1-26(2,3)21-7-5-4-6-17(21)14-23-25(31)29-22-13-10-18(27)15-20(22)24(28-23)16-8-11-19(30)12-9-16;1-15(2)20-6-4-3-5-17(20)13-23-25(30)28-22-12-9-18(26)14-21(22)24(27-23)16-7-10-19(29)11-8-16;23-15-7-10-19-17(12-15)21(13-5-8-16(27)9-6-13)25-20(22(28)26-19)11-14-3-1-2-4-18(14)24;;;;/h4-11,13-14,23H,12H2,1-3H3,(H,30,33)(H2,31,32,34);4-13,15,23,30H,14H2,1-3H3,(H,29,31);3-12,14-15,23,29H,13H2,1-2H3,(H,28,30);1-10,12,20,27H,11H2,(H,26,28);4*1H4
InChIKeyREQVFPKPNZIENJ-UHFFFAOYSA-N
XLogP24.17
TPSA275.18 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001800.31
LogP ≤ 524.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-5-(4-hydroxyphenyl)-3-[2-(2-propan-2-ylphenyl)ethyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145480512
(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 50992446
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135871372
bis(3-benzyl-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one);N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-3,3-dimethylbutanamide;N-[4-(3-benzyl-7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenyl]-3-methylbutanamide;ethane
CID 159045758
7-chloro-3-[(2-chlorophenyl)methyl]-5-[6-(dimethylamino)-3-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46946839
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-3-[(2-methylphenyl)methyl]-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 46945627
2-amino-N-[5-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]-2-pyridinyl]acetamide
CID 46946834
4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide
CID 46945240
7-chloro-3-[(2-chlorophenyl)methyl]-9-fluoro-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-9-hydroxy-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-1-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-3H-1,4-benzodiazepin-2-one
CID 160604439
3-benzyl-7-chloro-5-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475835

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane?
The IUPAC name of 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane (CID 160604190) is 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane.
What is the SMILES notation for 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane?
The canonical SMILES for 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane is C.C.C.C.CC(C)(C)c1ccccc1CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.CC(C)(C)c1ccccc1CC1N=C(c2ccc3[nH]c(=O)[nH]c3c2)c2cc(Cl)ccc2NC1=O.CC(C)c1ccccc1CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2NC1=O.O=C1Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NC1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane?
The InChIKey is REQVFPKPNZIENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2.C26H25ClN2O2.C25H23ClN2O2.C22H16Cl2N2O2.4CH4/c1-27(2,3)19-7-5-4-6-15(19)12-23-25(33)30-20-11-9-17(28)14-18(20)24(29-23)16-8-10-21-22(13-16)32-26(34)31-21;1-26(2,3)21-7-5-4-6-17(21)14-23-25(31)29-22-13-10-18(27)15-20(22)24(28-23)16-8-11-19(30)12-9-16;1-15(2)20-6-4-3-5-17(20)13-23-25(30)28-22-12-9-18(26)14-21(22)24(27-23)16-7-10-19(29)11-8-16;23-15-7-10-19-17(12-15)21(13-5-8-16(27)9-6-13)25-20(22(28)26-19)11-14-3-1-2-4-18(14)24;;;;/h4-11,13-14,23H,12H2,1-3H3,(H,30,33)(H2,31,32,34);4-13,15,23,30H,14H2,1-3H3,(H,29,31);3-12,14-15,23,29H,13H2,1-2H3,(H,28,30);1-10,12,20,27H,11H2,(H,26,28);4*1H4.
What are the key properties of 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane?
3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane has a molecular weight of 1800.31 g/mol, XLogP of 24.17, 13 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;3-[(2-tert-butylphenyl)methyl]-7-chloro-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-3-[(2-chlorophenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-chloro-5-(4-hydroxyphenyl)-3-[(2-propan-2-ylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one;methane is sourced from PubChem (CID 160604190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).