N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid

C30H33ClF3N5O2 — CID 172816479

IUPACN-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
SMILESCc1nnn2c1-c1ccc(C3=CCN(C4CCCC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClN5.C2HF3O2/c1-19-28-25-10-9-21(20-11-14-33(15-12-20)24-7-2-3-8-24)17-26(25)27(13-16-34(28)32-31-19)30-23-6-4-5-22(29)18-23;3-2(4,5)1(6)7/h4-6,9-11,17-18,24,27,30H,2-3,7-8,12-16H2,1H3;(H,6,7)
InChIKeySWLGLHSGWJDKFQ-UHFFFAOYSA-N
MW588.07 g/mol
LogP7.13
Rot. Bonds4

About N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid

N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 172816479) has the molecular formula C30H33ClF3N5O2 and a molecular weight of 588.07 g/mol. Its IUPAC name is N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID172816479
Molecular FormulaC30H33ClF3N5O2
Molecular Weight588.07 g/mol
Exact Mass587.23
IUPAC NameN-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
SMILESCc1nnn2c1-c1ccc(C3=CCN(C4CCCC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClN5.C2HF3O2/c1-19-28-25-10-9-21(20-11-14-33(15-12-20)24-7-2-3-8-24)17-26(25)27(13-16-34(28)32-31-19)30-23-6-4-5-22(29)18-23;3-2(4,5)1(6)7/h4-6,9-11,17-18,24,27,30H,2-3,7-8,12-16H2,1H3;(H,6,7)
InChIKeySWLGLHSGWJDKFQ-UHFFFAOYSA-N
XLogP7.13
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(3-chlorophenyl)-9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172761280
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
CID 163972281
CID 163972281
(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798
9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-3-methylphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 163903865
N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 169424560
CID 163499026
CID 163499026
N-(1H-indol-5-yl)-1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 175991430
tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162495277
9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042773
3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid
CID 174217950
2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile
CID 166877955

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid (CID 172816479) is N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid is Cc1nnn2c1-c1ccc(C3=CCN(C4CCCC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SWLGLHSGWJDKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5.C2HF3O2/c1-19-28-25-10-9-21(20-11-14-33(15-12-20)24-7-2-3-8-24)17-26(25)27(13-16-34(28)32-31-19)30-23-6-4-5-22(29)18-23;3-2(4,5)1(6)7/h4-6,9-11,17-18,24,27,30H,2-3,7-8,12-16H2,1H3;(H,6,7).
What are the key properties of N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid?
N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 588.07 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172816479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).