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

C30H41ClN2O7 — CID 160968122

IUPAC1-[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
SMILESCC(C)(C)CCC(=O)CCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C26H35ClN2O.C4H6O6/c1-26(2,3)15-12-22(30)10-8-19-4-6-20(7-5-19)18-29-25-23-14-17-28-16-13-21(23)9-11-24(25)27;5-1(3(7)8)2(6)4(9)10/h4-7,9,11,28-29H,8,10,12-18H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVZEPPQXZLCZRCW-LREBCSMRSA-N
MW577.12 g/mol
LogP3.85
Rot. Bonds11

About 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

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 (PubChem CID 160968122) has the molecular formula C30H41ClN2O7 and a molecular weight of 577.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID160968122
Molecular FormulaC30H41ClN2O7
Molecular Weight577.12 g/mol
Exact Mass576.26
IUPAC Name1-[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
SMILESCC(C)(C)CCC(=O)CCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C26H35ClN2O.C4H6O6/c1-26(2,3)15-12-22(30)10-8-19-4-6-20(7-5-19)18-29-25-23-14-17-28-16-13-21(23)9-11-24(25)27;5-1(3(7)8)2(6)4(9)10/h4-7,9,11,28-29H,8,10,12-18H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVZEPPQXZLCZRCW-LREBCSMRSA-N
XLogP3.85
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
7-chloro-N-[(4-cyclopentyloxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 159192303
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
CID 58074018
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 87379202
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
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
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid
CID 66707355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CCC(=O)CCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is VZEPPQXZLCZRCW-LREBCSMRSA-N. The full InChI is InChI=1S/C26H35ClN2O.C4H6O6/c1-26(2,3)15-12-22(30)10-8-19-4-6-20(7-5-19)18-29-25-23-14-17-28-16-13-21(23)9-11-24(25)27;5-1(3(7)8)2(6)4(9)10/h4-7,9,11,28-29H,8,10,12-18H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 577.12 g/mol, XLogP of 3.85, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160968122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).