7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane

C73H78Cl3N5O8 — CID 157257135

IUPAC7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane
SMILESC.C.C1CCC2(CC1)OCCO2.COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(Cl)c3cc(Cl)ccc32)cc1.COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C35H34ClN3O4.C28H22Cl2N2O2.C8H14O2.2CH4/c1-41-29-11-7-24(8-12-29)23-39-32-13-10-28(36)22-30(32)33(38-16-14-35(15-17-38)42-18-19-43-35)37-31(34(39)40)21-25-6-9-26-4-2-3-5-27(26)20-25;1-34-23-11-7-18(8-12-23)17-32-26-13-10-22(29)16-24(26)27(30)31-25(28(32)33)15-19-6-9-20-4-2-3-5-21(20)14-19;1-2-4-8(5-3-1)9-6-7-10-8;;/h2-13,20,22,31H,14-19,21,23H2,1H3;2-14,16,25H,15,17H2,1H3;1-7H2;2*1H4
InChIKeyAXADPKDBDPJMDD-UHFFFAOYSA-N
MW1259.81 g/mol
LogP15.86
Rot. Bonds10

About 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane

7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane (PubChem CID 157257135) has the molecular formula C73H78Cl3N5O8 and a molecular weight of 1259.81 g/mol. Its IUPAC name is 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane.

Molecular Properties

Compound Name7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane
PubChem CID157257135
Molecular FormulaC73H78Cl3N5O8
Molecular Weight1259.81 g/mol
Exact Mass1257.49
IUPAC Name7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane
SMILESC.C.C1CCC2(CC1)OCCO2.COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(Cl)c3cc(Cl)ccc32)cc1.COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C35H34ClN3O4.C28H22Cl2N2O2.C8H14O2.2CH4/c1-41-29-11-7-24(8-12-29)23-39-32-13-10-28(36)22-30(32)33(38-16-14-35(15-17-38)42-18-19-43-35)37-31(34(39)40)21-25-6-9-26-4-2-3-5-27(26)20-25;1-34-23-11-7-18(8-12-23)17-32-26-13-10-22(29)16-24(26)27(30)31-25(28(32)33)15-19-6-9-20-4-2-3-5-21(20)14-19;1-2-4-8(5-3-1)9-6-7-10-8;;/h2-13,20,22,31H,14-19,21,23H2,1H3;2-14,16,25H,15,17H2,1H3;1-7H2;2*1H4
InChIKeyAXADPKDBDPJMDD-UHFFFAOYSA-N
XLogP15.86
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.81
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane with MolForge

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Related Compounds

3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
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5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
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7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
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7-chloro-3-[2-(2-chlorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;5,7-dichloro-3-[2-(2-chlorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;phosphoryl trichloride
CID 158567271
potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate
CID 161383503
7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine
CID 89017080
butyl N-[[1-[7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-5-yl]piperidin-4-yl]amino]-N-(2-oxoethyl)carbamate
CID 87438199
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 135986008
7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;8-chloro-3-[(2-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazol-4-yl)-3,5-dihydro-2-benzazepin-4-one;5,7-dichloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;palladium;trichloroalumane;tetrakis(triphenylphosphane)
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6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid
CID 67283270

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane?
The IUPAC name of 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane (CID 157257135) is 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane.
What is the SMILES notation for 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane?
The canonical SMILES for 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane is C.C.C1CCC2(CC1)OCCO2.COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(Cl)c3cc(Cl)ccc32)cc1.COc1ccc(CN2C(=O)C(Cc3ccc4ccccc4c3)N=C(N3CCC4(CC3)OCCO4)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane?
The InChIKey is AXADPKDBDPJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O4.C28H22Cl2N2O2.C8H14O2.2CH4/c1-41-29-11-7-24(8-12-29)23-39-32-13-10-28(36)22-30(32)33(38-16-14-35(15-17-38)42-18-19-43-35)37-31(34(39)40)21-25-6-9-26-4-2-3-5-27(26)20-25;1-34-23-11-7-18(8-12-23)17-32-26-13-10-22(29)16-24(26)27(30)31-25(28(32)33)15-19-6-9-20-4-2-3-5-21(20)14-19;1-2-4-8(5-3-1)9-6-7-10-8;;/h2-13,20,22,31H,14-19,21,23H2,1H3;2-14,16,25H,15,17H2,1H3;1-7H2;2*1H4.
What are the key properties of 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane?
7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane has a molecular weight of 1259.81 g/mol, XLogP of 15.86, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane is sourced from PubChem (CID 157257135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).