4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine

C20H27N3 — CID 134479199

IUPAC4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine
SMILESC=C/C=C\C1=C(C)C2=CCN(C3CCCCC3)CC2=NNC1=C
InChIInChI=1S/C20H27N3/c1-4-5-11-18-15(2)19-12-13-23(17-9-7-6-8-10-17)14-20(19)22-21-16(18)3/h4-5,11-12,17,21H,1,3,6-10,13-14H2,2H3/b11-5-
InChIKeyNRRQPYSSNSWBLE-WZUFQYTHSA-N
MW309.46 g/mol
LogP4.09
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine

4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine (PubChem CID 134479199) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine
PubChem CID134479199
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine
SMILESC=C/C=C\C1=C(C)C2=CCN(C3CCCCC3)CC2=NNC1=C
InChIInChI=1S/C20H27N3/c1-4-5-11-18-15(2)19-12-13-23(17-9-7-6-8-10-17)14-20(19)22-21-16(18)3/h4-5,11-12,17,21H,1,3,6-10,13-14H2,2H3/b11-5-
InChIKeyNRRQPYSSNSWBLE-WZUFQYTHSA-N
XLogP4.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine (CID 134479199) is 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine is C=C/C=C\C1=C(C)C2=CCN(C3CCCCC3)CC2=NNC1=C.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine?
The InChIKey is NRRQPYSSNSWBLE-WZUFQYTHSA-N. The full InChI is InChI=1S/C20H27N3/c1-4-5-11-18-15(2)19-12-13-23(17-9-7-6-8-10-17)14-20(19)22-21-16(18)3/h4-5,11-12,17,21H,1,3,6-10,13-14H2,2H3/b11-5-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine?
4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine has a molecular weight of 309.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-8-cyclohexyl-5-methyl-3-methylidene-7,9-dihydro-2H-pyrido[3,4-c]diazepine is sourced from PubChem (CID 134479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).