6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde

C16H11Cl2FN2O — CID 175405978

IUPAC6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1CN=C(c2ccccc2F)c2c(ccc(Cl)c2Cl)N1
InChIInChI=1S/C16H11Cl2FN2O/c17-11-5-6-13-14(15(11)18)16(20-7-9(8-22)21-13)10-3-1-2-4-12(10)19/h1-6,8-9,21H,7H2
InChIKeyHUKGAJCLKHVRCJ-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.96
Rot. Bonds2

About 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde

6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 175405978) has the molecular formula C16H11Cl2FN2O and a molecular weight of 337.18 g/mol. Its IUPAC name is 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
PubChem CID175405978
Molecular FormulaC16H11Cl2FN2O
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
SMILESO=CC1CN=C(c2ccccc2F)c2c(ccc(Cl)c2Cl)N1
InChIInChI=1S/C16H11Cl2FN2O/c17-11-5-6-13-14(15(11)18)16(20-7-9(8-22)21-13)10-3-1-2-4-12(10)19/h1-6,8-9,21H,7H2
InChIKeyHUKGAJCLKHVRCJ-UHFFFAOYSA-N
XLogP3.96
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
CID 174272501
5-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
CID 174357781
6,7-dichloro-5-(2,3-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175560653
6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346313
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059
5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
CID 175253557
6,7-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788422
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
CID 70572292
7-cyclopropyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 170330084
1,2-dichloro-4-fluoro-3-(2-methylphenyl)benzene
CID 164891854
3-(2-fluorophenyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 55263663
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde (CID 175405978) is 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde is O=CC1CN=C(c2ccccc2F)c2c(ccc(Cl)c2Cl)N1.
What is the InChIKey of 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is HUKGAJCLKHVRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O/c17-11-5-6-13-14(15(11)18)16(20-7-9(8-22)21-13)10-3-1-2-4-12(10)19/h1-6,8-9,21H,7H2.
What are the key properties of 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde?
6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 337.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 175405978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).