1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one

C23H18ClFN2O2 — CID 53007656

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one
SMILESCOc1ccc(C2=Nc3ccccc3N(Cc3ccc(Cl)cc3F)C(=O)C2)cc1
InChIInChI=1S/C23H18ClFN2O2/c1-29-18-10-7-15(8-11-18)21-13-23(28)27(22-5-3-2-4-20(22)26-21)14-16-6-9-17(24)12-19(16)25/h2-12H,13-14H2,1H3
InChIKeyZQCRLAZGHHWNNK-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.55
Rot. Bonds4

About 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one

1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one (PubChem CID 53007656) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one
PubChem CID53007656
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one
SMILESCOc1ccc(C2=Nc3ccccc3N(Cc3ccc(Cl)cc3F)C(=O)C2)cc1
InChIInChI=1S/C23H18ClFN2O2/c1-29-18-10-7-15(8-11-18)21-13-23(28)27(22-5-3-2-4-20(22)26-21)14-16-6-9-17(24)12-19(16)25/h2-12H,13-14H2,1H3
InChIKeyZQCRLAZGHHWNNK-UHFFFAOYSA-N
XLogP5.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one (CID 53007656) is 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one is COc1ccc(C2=Nc3ccccc3N(Cc3ccc(Cl)cc3F)C(=O)C2)cc1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one?
The InChIKey is ZQCRLAZGHHWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c1-29-18-10-7-15(8-11-18)21-13-23(28)27(22-5-3-2-4-20(22)26-21)14-16-6-9-17(24)12-19(16)25/h2-12H,13-14H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one?
1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one has a molecular weight of 408.86 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53007656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).