(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

C26H30ClN5 — CID 155042798

IUPAC(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
SMILESCc1nnn2c1-c1ccc(C3=CCN(C(C)C)CC3)cc1[C@@H](Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C26H30ClN5/c1-17(2)31-12-9-19(10-13-31)20-7-8-23-24(15-20)25(28-22-6-4-5-21(27)16-22)11-14-32-26(23)18(3)29-30-32/h4-9,15-17,25,28H,10-14H2,1-3H3/t25-/m0/s1
InChIKeyQTDFSAWSHSIERS-VWLOTQADSA-N
MW448.01 g/mol
LogP5.96
Rot. Bonds4

About (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

(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 (PubChem CID 155042798) has the molecular formula C26H30ClN5 and a molecular weight of 448.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155042798
Molecular FormulaC26H30ClN5
Molecular Weight448.01 g/mol
Exact Mass447.22
IUPAC Name(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
SMILESCc1nnn2c1-c1ccc(C3=CCN(C(C)C)CC3)cc1[C@@H](Nc1cccc(Cl)c1)CC2
InChIInChI=1S/C26H30ClN5/c1-17(2)31-12-9-19(10-13-31)20-7-8-23-24(15-20)25(28-22-6-4-5-21(27)16-22)11-14-32-26(23)18(3)29-30-32/h4-9,15-17,25,28H,10-14H2,1-3H3/t25-/m0/s1
InChIKeyQTDFSAWSHSIERS-VWLOTQADSA-N
XLogP5.96
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
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
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
N-(4-chlorophenyl)-1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042790
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
CID 163499026
CID 163499026
(1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878498
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid
CID 155043672

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnn2c1-c1ccc(C3=CCN(C(C)C)CC3)cc1[C@@H](Nc1cccc(Cl)c1)CC2.
What is the InChIKey of (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?
The InChIKey is QTDFSAWSHSIERS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30ClN5/c1-17(2)31-12-9-19(10-13-31)20-7-8-23-24(15-20)25(28-22-6-4-5-21(27)16-22)11-14-32-26(23)18(3)29-30-32/h4-9,15-17,25,28H,10-14H2,1-3H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.01 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155042798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).