6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C27H24Cl2N4O2 — CID 22632664

IUPAC6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(C3=NCCCN3)cc2)c2cccc(Cl)c2C1
InChIInChI=1S/C27H24Cl2N4O2/c28-21-11-9-20(10-12-21)27(35)32-16-22-23(29)3-1-4-24(22)33(25(34)17-32)15-18-5-7-19(8-6-18)26-30-13-2-14-31-26/h1,3-12H,2,13-17H2,(H,30,31)
InChIKeyFBGNNMNTNPNYIH-UHFFFAOYSA-N
MW507.42 g/mol
LogP4.92
Rot. Bonds4

About 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632664) has the molecular formula C27H24Cl2N4O2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632664
Molecular FormulaC27H24Cl2N4O2
Molecular Weight507.42 g/mol
Exact Mass506.13
IUPAC Name6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(C3=NCCCN3)cc2)c2cccc(Cl)c2C1
InChIInChI=1S/C27H24Cl2N4O2/c28-21-11-9-20(10-12-21)27(35)32-16-22-23(29)3-1-4-24(22)33(25(34)17-32)15-18-5-7-19(8-6-18)26-30-13-2-14-31-26/h1,3-12H,2,13-17H2,(H,30,31)
InChIKeyFBGNNMNTNPNYIH-UHFFFAOYSA-N
XLogP4.92
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632524
(E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane
CID 142131573
4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632368
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
CID 22632344
4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632594
2-(4-chlorophenyl)-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53003708
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 22632479
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid
CID 59103910
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632603
5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970942

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632664) is 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is O=C(c1ccc(Cl)cc1)N1CC(=O)N(Cc2ccc(C3=NCCCN3)cc2)c2cccc(Cl)c2C1.
What is the InChIKey of 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is FBGNNMNTNPNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2/c28-21-11-9-20(10-12-21)27(35)32-16-22-23(29)3-1-4-24(22)33(25(34)17-32)15-18-5-7-19(8-6-18)26-30-13-2-14-31-26/h1,3-12H,2,13-17H2,(H,30,31).
What are the key properties of 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?
6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 507.42 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-chlorobenzoyl)-1-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).