7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C22H19ClN2O2 — CID 158285101

IUPAC7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(Cc2ccc(CC3=CCC=C3)cc2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN2O2/c23-17-9-10-19-18(13-17)21(26)25-20(22(27)24-19)12-16-7-5-15(6-8-16)11-14-3-1-2-4-14/h1,3-10,13,20H,2,11-12H2,(H,24,27)(H,25,26)
InChIKeyZFILZLKSWUDFPE-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.06
Rot. Bonds4

About 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 158285101) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID158285101
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(Cc2ccc(CC3=CCC=C3)cc2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN2O2/c23-17-9-10-19-18(13-17)21(26)25-20(22(27)24-19)12-16-7-5-15(6-8-16)11-14-3-1-2-4-14/h1,3-10,13,20H,2,11-12H2,(H,24,27)(H,25,26)
InChIKeyZFILZLKSWUDFPE-UHFFFAOYSA-N
XLogP4.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-chloro-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-methoxy-3-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;7-methoxy-3-[[4-(2H-pyrrol-4-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 158285100
7-bromo-3-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 11794128
7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 157159507
6-benzylpiperazine-2,3,5-trione
CID 14446168
6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one
CID 155669394
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 54300452
6-chloro-2-hydroxy-2,3-dihydro-1H-quinazolin-4-one
CID 91010488
7-bromo-3-(2-phenylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 10784666
(3R)-9-chloro-3-[(4-iodophenyl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 70944996
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 158285101) is 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC(Cc2ccc(CC3=CCC=C3)cc2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is ZFILZLKSWUDFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c23-17-9-10-19-18(13-17)21(26)25-20(22(27)24-19)12-16-7-5-15(6-8-16)11-14-3-1-2-4-14/h1,3-10,13,20H,2,11-12H2,(H,24,27)(H,25,26).
What are the key properties of 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 378.86 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 158285101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).