(3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine

C25H35FN2 — CID 138663524

IUPAC(3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine
SMILESC=C/C=C(\C=C/C)C1=C(C2C(F)=CC=CC2C)N(CC(C)C)/C(=C\C)CNC1
InChIInChI=1S/C25H35FN2/c1-7-11-20(12-8-2)22-16-27-15-21(9-3)28(17-18(4)5)25(22)24-19(6)13-10-14-23(24)26/h7-14,18-19,24,27H,1,15-17H2,2-6H3/b12-8-,20-11+,21-9-
InChIKeyTUHNPXQASJLHKK-DAROWDEWSA-N
MW382.57 g/mol
LogP6.07
Rot. Bonds6

About (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine

(3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine (PubChem CID 138663524) has the molecular formula C25H35FN2 and a molecular weight of 382.57 g/mol. Its IUPAC name is (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name(3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine
PubChem CID138663524
Molecular FormulaC25H35FN2
Molecular Weight382.57 g/mol
Exact Mass382.28
IUPAC Name(3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine
SMILESC=C/C=C(\C=C/C)C1=C(C2C(F)=CC=CC2C)N(CC(C)C)/C(=C\C)CNC1
InChIInChI=1S/C25H35FN2/c1-7-11-20(12-8-2)22-16-27-15-21(9-3)28(17-18(4)5)25(22)24-19(6)13-10-14-23(24)26/h7-14,18-19,24,27H,1,15-17H2,2-6H3/b12-8-,20-11+,21-9-
InChIKeyTUHNPXQASJLHKK-DAROWDEWSA-N
XLogP6.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine with MolForge

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Launch Full Analysis

Related Compounds

(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
N-[[(2Z)-4-fluoro-8-methyl-8-azabicyclo[5.3.1]undeca-2,5,7(11),9-tetraen-10-yl]methyl]butan-1-amine
CID 126583206
(3E)-2-N-[7-[(3Z)-4-fluorobuta-1,3-dien-2-yl]-5-methylcyclohepta-1,4,6-trien-1-yl]-5-N,5-N,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene-2,5-diamine
CID 130243205
(2Z)-2-ethylidene-4-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2-methylpropyl)-1,6-dihydropyrimidine
CID 138663310
(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
CID 142190245
10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium
CID 163435416
(Z)-1-(5-ethyl-2-fluorocyclohepta-1,3,6-trien-1-yl)-N,N,N',3,3-pentamethylbut-1-ene-1,4-diamine
CID 166914922
2-fluoro-1-N-[(4Z,6E)-7-methyl-3-methylidene-6-[(3S)-3-methylpyrrolidin-1-yl]nona-1,4,6-trien-2-yl]propane-1,2-diamine
CID 173873359
N-[(E)-but-2-en-2-yl]-4-[(E)-3-fluoroprop-1-enyl]-1,2,3,6-tetrahydropyridin-5-amine
CID 142240043
10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepine
CID 163435417
N',N'-diethyl-N-[1-(4-methylcyclohexa-1,5-dien-1-yl)ethenyl]ethane-1,2-diamine
CID 89337015
(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine
CID 129215273

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine?
The IUPAC name of (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine (CID 138663524) is (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine.
What is the SMILES notation for (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine?
The canonical SMILES for (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine is C=C/C=C(\C=C/C)C1=C(C2C(F)=CC=CC2C)N(CC(C)C)/C(=C\C)CNC1.
What is the InChIKey of (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine?
The InChIKey is TUHNPXQASJLHKK-DAROWDEWSA-N. The full InChI is InChI=1S/C25H35FN2/c1-7-11-20(12-8-2)22-16-27-15-21(9-3)28(17-18(4)5)25(22)24-19(6)13-10-14-23(24)26/h7-14,18-19,24,27H,1,15-17H2,2-6H3/b12-8-,20-11+,21-9-.
What are the key properties of (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine?
(3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine has a molecular weight of 382.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylidene-5-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(2-methylpropyl)-2,7-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 138663524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).