N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine

C34H42F3N7 — CID 91543740

IUPACN-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine
SMILESCC1=C(/C=C/c2cccc(C(F)(F)F)c2)/N=C(/NC2=CC(C3CC3)NCCC2)N=C(N2CCN(C3C=CN=CC3)CC2)CC1
InChIInChI=1S/C34H42F3N7/c1-24-7-12-32(44-20-18-43(19-21-44)29-13-16-38-17-14-29)42-33(40-28-6-3-15-39-31(23-28)26-9-10-26)41-30(24)11-8-25-4-2-5-27(22-25)34(35,36)37/h2,4-5,8,11,13,16-17,22-23,26,29,31,39H,3,6-7,9-10,12,14-15,18-21H2,1H3,(H,40,41)/b11-8+,30-24?,42-32?
InChIKeySBCIBFMBWFHWGS-NSEWABKTSA-N
MW605.75 g/mol
LogP6.15
Rot. Bonds5

About N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine

N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine (PubChem CID 91543740) has the molecular formula C34H42F3N7 and a molecular weight of 605.75 g/mol. Its IUPAC name is N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine.

Molecular Properties

Compound NameN-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine
PubChem CID91543740
Molecular FormulaC34H42F3N7
Molecular Weight605.75 g/mol
Exact Mass605.35
IUPAC NameN-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine
SMILESCC1=C(/C=C/c2cccc(C(F)(F)F)c2)/N=C(/NC2=CC(C3CC3)NCCC2)N=C(N2CCN(C3C=CN=CC3)CC2)CC1
InChIInChI=1S/C34H42F3N7/c1-24-7-12-32(44-20-18-43(19-21-44)29-13-16-38-17-14-29)42-33(40-28-6-3-15-39-31(23-28)26-9-10-26)41-30(24)11-8-25-4-2-5-27(22-25)34(35,36)37/h2,4-5,8,11,13,16-17,22-23,26,29,31,39H,3,6-7,9-10,12,14-15,18-21H2,1H3,(H,40,41)/b11-8+,30-24?,42-32?
InChIKeySBCIBFMBWFHWGS-NSEWABKTSA-N
XLogP6.15
TPSA67.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine?
The IUPAC name of N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine (CID 91543740) is N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine.
What is the SMILES notation for N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine?
The canonical SMILES for N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine is CC1=C(/C=C/c2cccc(C(F)(F)F)c2)/N=C(/NC2=CC(C3CC3)NCCC2)N=C(N2CCN(C3C=CN=CC3)CC2)CC1.
What is the InChIKey of N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine?
The InChIKey is SBCIBFMBWFHWGS-NSEWABKTSA-N. The full InChI is InChI=1S/C34H42F3N7/c1-24-7-12-32(44-20-18-43(19-21-44)29-13-16-38-17-14-29)42-33(40-28-6-3-15-39-31(23-28)26-9-10-26)41-30(24)11-8-25-4-2-5-27(22-25)34(35,36)37/h2,4-5,8,11,13,16-17,22-23,26,29,31,39H,3,6-7,9-10,12,14-15,18-21H2,1H3,(H,40,41)/b11-8+,30-24?,42-32?.
What are the key properties of N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine?
N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine has a molecular weight of 605.75 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclopropyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-[4-(3,4-dihydropyridin-4-yl)piperazin-1-yl]-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-5,6-dihydro-1,3-diazocin-2-amine is sourced from PubChem (CID 91543740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).