7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

C26H33ClN2O7 — CID 159192303

IUPAC7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESClc1ccc2c(c1NCc1ccc(OC3CCCC3)cc1)CCNCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H27ClN2O.C4H6O6/c23-21-10-7-17-11-13-24-14-12-20(17)22(21)25-15-16-5-8-19(9-6-16)26-18-3-1-2-4-18;5-1(3(7)8)2(6)4(9)10/h5-10,18,24-25H,1-4,11-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyMXAALMWMPFBAFP-LREBCSMRSA-N
MW521.01 g/mol
LogP2.84
Rot. Bonds8

About 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 159192303) has the molecular formula C26H33ClN2O7 and a molecular weight of 521.01 g/mol. Its IUPAC name is 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID159192303
Molecular FormulaC26H33ClN2O7
Molecular Weight521.01 g/mol
Exact Mass520.20
IUPAC Name7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESClc1ccc2c(c1NCc1ccc(OC3CCCC3)cc1)CCNCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H27ClN2O.C4H6O6/c23-21-10-7-17-11-13-24-14-12-20(17)22(21)25-15-16-5-8-19(9-6-16)26-18-3-1-2-4-18;5-1(3(7)8)2(6)4(9)10/h5-10,18,24-25H,1-4,11-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyMXAALMWMPFBAFP-LREBCSMRSA-N
XLogP2.84
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-6,6-dimethylheptan-3-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 160968122
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 70968173
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
CID 143097706
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
7-chloro-N-[[6-(cyclopentyloxymethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 90056776
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495555
carbon dioxide;7-chloro-N-[[4-[(3,3-dimethylcyclohexyl)sulfanylmethyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R)-2,3-dihydroxypropanoic acid
CID 158504950
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 159192303) is 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is Clc1ccc2c(c1NCc1ccc(OC3CCCC3)cc1)CCNCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is MXAALMWMPFBAFP-LREBCSMRSA-N. The full InChI is InChI=1S/C22H27ClN2O.C4H6O6/c23-21-10-7-17-11-13-24-14-12-20(17)22(21)25-15-16-5-8-19(9-6-16)26-18-3-1-2-4-18;5-1(3(7)8)2(6)4(9)10/h5-10,18,24-25H,1-4,11-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 521.01 g/mol, XLogP of 2.84, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 159192303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).