(4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine

C23H27ClN2O — CID 135003217

IUPAC(4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine
SMILESCOC1=NC(c2ccc(Cl)cc2)=C[C@H](NC(C)(C)C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H27ClN2O/c1-23(2,3)26-21-15-20(17-10-12-18(24)13-11-17)25-22(27-4)14-19(21)16-8-6-5-7-9-16/h5-13,15,19,21,26H,14H2,1-4H3/t19-,21+/m1/s1
InChIKeyTZUWPMIFIGPHBM-CTNGQTDRSA-N
MW382.94 g/mol
LogP5.67
Rot. Bonds3

About (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine

(4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine (PubChem CID 135003217) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine.

Molecular Properties

Compound Name(4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine
PubChem CID135003217
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name(4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine
SMILESCOC1=NC(c2ccc(Cl)cc2)=C[C@H](NC(C)(C)C)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H27ClN2O/c1-23(2,3)26-21-15-20(17-10-12-18(24)13-11-17)25-22(27-4)14-19(21)16-8-6-5-7-9-16/h5-13,15,19,21,26H,14H2,1-4H3/t19-,21+/m1/s1
InChIKeyTZUWPMIFIGPHBM-CTNGQTDRSA-N
XLogP5.67
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine with MolForge

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Related Compounds

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CID 10024766
trans-(1R,2S)-N-tert-butyl-2-phenylcyclohexan-1-amine
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N-tert-butyl-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-4-amine
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CID 91505265
anisole;1,4-dichlorobenzene
CID 175517246
6-(4-chlorophenyl)-3-cyclohexyl-4-(4-methoxyphenyl)-4H-triazine
CID 134916261
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-4,6-diphenyl-4H-pyrimidine
CID 102126195
7-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 155816095
methyl (2R,3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539190
1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole
CID 71661394

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine?
The IUPAC name of (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine (CID 135003217) is (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine.
What is the SMILES notation for (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine?
The canonical SMILES for (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine is COC1=NC(c2ccc(Cl)cc2)=C[C@H](NC(C)(C)C)[C@@H](c2ccccc2)C1.
What is the InChIKey of (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine?
The InChIKey is TZUWPMIFIGPHBM-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-23(2,3)26-21-15-20(17-10-12-18(24)13-11-17)25-22(27-4)14-19(21)16-8-6-5-7-9-16/h5-13,15,19,21,26H,14H2,1-4H3/t19-,21+/m1/s1.
What are the key properties of (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine?
(4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine has a molecular weight of 382.94 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N-tert-butyl-7-(4-chlorophenyl)-2-methoxy-4-phenyl-4,5-dihydro-3H-azepin-5-amine is sourced from PubChem (CID 135003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).