3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine

C19H14ClFN2 — CID 70997564

IUPAC3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
SMILESFc1ccc(C2=Nc3cc(Cl)ccc3NC3C=CC=CC23)cc1
InChIInChI=1S/C19H14ClFN2/c20-13-7-10-17-18(11-13)23-19(12-5-8-14(21)9-6-12)15-3-1-2-4-16(15)22-17/h1-11,15-16,22H
InChIKeyVSAMPGRUNVZMPQ-UHFFFAOYSA-N
MW324.79 g/mol
LogP5.14
Rot. Bonds1

About 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine

3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine (PubChem CID 70997564) has the molecular formula C19H14ClFN2 and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
PubChem CID70997564
Molecular FormulaC19H14ClFN2
Molecular Weight324.79 g/mol
Exact Mass324.08
IUPAC Name3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
SMILESFc1ccc(C2=Nc3cc(Cl)ccc3NC3C=CC=CC23)cc1
InChIInChI=1S/C19H14ClFN2/c20-13-7-10-17-18(11-13)23-19(12-5-8-14(21)9-6-12)15-3-1-2-4-16(15)22-17/h1-11,15-16,22H
InChIKeyVSAMPGRUNVZMPQ-UHFFFAOYSA-N
XLogP5.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine (CID 70997564) is 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine is Fc1ccc(C2=Nc3cc(Cl)ccc3NC3C=CC=CC23)cc1.
What is the InChIKey of 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
The InChIKey is VSAMPGRUNVZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2/c20-13-7-10-17-18(11-13)23-19(12-5-8-14(21)9-6-12)15-3-1-2-4-16(15)22-17/h1-11,15-16,22H.
What are the key properties of 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine has a molecular weight of 324.79 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-fluorophenyl)-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 70997564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).