[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate

C22H16ClFN4O2 — CID 12785880

IUPAC[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C22H16ClFN4O2/c23-14-10-11-19-17(12-14)21(16-8-4-5-9-18(16)24)25-13-20(27-19)28-30-22(29)26-15-6-2-1-3-7-15/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyVBMRHKQPCCAQEX-UHFFFAOYSA-N
MW422.85 g/mol
LogP5.11
Rot. Bonds2

About [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate

[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate (PubChem CID 12785880) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate
PubChem CID12785880
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Name[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C22H16ClFN4O2/c23-14-10-11-19-17(12-14)21(16-8-4-5-9-18(16)24)25-13-20(27-19)28-30-22(29)26-15-6-2-1-3-7-15/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyVBMRHKQPCCAQEX-UHFFFAOYSA-N
XLogP5.11
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate?
The IUPAC name of [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate (CID 12785880) is [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate is O=C(Nc1ccccc1)ONC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate?
The InChIKey is VBMRHKQPCCAQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c23-14-10-11-19-17(12-14)21(16-8-4-5-9-18(16)24)25-13-20(27-19)28-30-22(29)26-15-6-2-1-3-7-15/h1-12H,13H2,(H,26,29)(H,27,28).
What are the key properties of [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate?
[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate has a molecular weight of 422.85 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 12785880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).