(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

C24H18Cl2N4O2 — CID 50992446

IUPAC(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCn1c(=O)[nH]c2ccc(C3=N[C@H](Cc4ccccc4Cl)C(=O)Nc4ccc(Cl)cc43)cc21
InChIInChI=1S/C24H18Cl2N4O2/c1-30-21-11-14(6-8-19(21)29-24(30)32)22-16-12-15(25)7-9-18(16)28-23(31)20(27-22)10-13-4-2-3-5-17(13)26/h2-9,11-12,20H,10H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1
InChIKeyYOQMQKQQTCXDKI-HXUWFJFHSA-N
MW465.34 g/mol
LogP4.57
Rot. Bonds3

About (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 50992446) has the molecular formula C24H18Cl2N4O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID50992446
Molecular FormulaC24H18Cl2N4O2
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Name(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCn1c(=O)[nH]c2ccc(C3=N[C@H](Cc4ccccc4Cl)C(=O)Nc4ccc(Cl)cc43)cc21
InChIInChI=1S/C24H18Cl2N4O2/c1-30-21-11-14(6-8-19(21)29-24(30)32)22-16-12-15(25)7-9-18(16)28-23(31)20(27-22)10-13-4-2-3-5-17(13)26/h2-9,11-12,20H,10H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1
InChIKeyYOQMQKQQTCXDKI-HXUWFJFHSA-N
XLogP4.57
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (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) is (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is Cn1c(=O)[nH]c2ccc(C3=N[C@H](Cc4ccccc4Cl)C(=O)Nc4ccc(Cl)cc43)cc21.
What is the InChIKey of (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is YOQMQKQQTCXDKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2/c1-30-21-11-14(6-8-19(21)29-24(30)32)22-16-12-15(25)7-9-18(16)28-23(31)20(27-22)10-13-4-2-3-5-17(13)26/h2-9,11-12,20H,10H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1.
What are the key properties of (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 465.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-[(2-chlorophenyl)methyl]-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 50992446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).