(9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine

C24H29N5 — CID 153338420

IUPAC(9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine
SMILESCC/N=C1\Cn2ccnc2/C(=C2/C=C(C)CNC(C)=C2)C(C2=CCCCC=C2)=N1
InChIInChI=1S/C24H29N5/c1-4-25-21-16-29-12-11-26-24(29)22(20-13-17(2)15-27-18(3)14-20)23(28-21)19-9-7-5-6-8-10-19/h7,9-14,27H,4-6,8,15-16H2,1-3H3/b22-20-,25-21+
InChIKeyWZTPAQBRBZUMTQ-PQPJQSNGSA-N
MW387.53 g/mol
LogP4.63
Rot. Bonds2

About (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine

(9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine (PubChem CID 153338420) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine.

Molecular Properties

Compound Name(9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine
PubChem CID153338420
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Name(9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine
SMILESCC/N=C1\Cn2ccnc2/C(=C2/C=C(C)CNC(C)=C2)C(C2=CCCCC=C2)=N1
InChIInChI=1S/C24H29N5/c1-4-25-21-16-29-12-11-26-24(29)22(20-13-17(2)15-27-18(3)14-20)23(28-21)19-9-7-5-6-8-10-19/h7,9-14,27H,4-6,8,15-16H2,1-3H3/b22-20-,25-21+
InChIKeyWZTPAQBRBZUMTQ-PQPJQSNGSA-N
XLogP4.63
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142996608
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
{(1-Methylimidazol-2-yl)methylene}-2-aminoethylpyridine
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Frequently Asked Questions

What is the IUPAC name of (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine?
The IUPAC name of (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine (CID 153338420) is (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine.
What is the SMILES notation for (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine?
The canonical SMILES for (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine is CC/N=C1\Cn2ccnc2/C(=C2/C=C(C)CNC(C)=C2)C(C2=CCCCC=C2)=N1.
What is the InChIKey of (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine?
The InChIKey is WZTPAQBRBZUMTQ-PQPJQSNGSA-N. The full InChI is InChI=1S/C24H29N5/c1-4-25-21-16-29-12-11-26-24(29)22(20-13-17(2)15-27-18(3)14-20)23(28-21)19-9-7-5-6-8-10-19/h7,9-14,27H,4-6,8,15-16H2,1-3H3/b22-20-,25-21+.
What are the key properties of (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine?
(9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine has a molecular weight of 387.53 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-8-cyclohepta-1,6-dien-1-yl-9-(3,7-dimethyl-1,2-dihydroazepin-5-ylidene)-N-ethyl-5H-imidazo[1,2-d][1,4]diazepin-6-imine is sourced from PubChem (CID 153338420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).