[(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid

C33H38N2O4 — CID 68813403

IUPAC[(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@H](N(C(=O)O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H38N2O4/c1-21(2)25-18-13-22(3)19-30(25)35(33(37)38)31-28-11-6-5-9-26(28)27-10-7-8-12-29(27)34(32(31)36)20-23-14-16-24(39-4)17-15-23/h5-12,14-17,21-22,25,30-31H,13,18-20H2,1-4H3,(H,37,38)/t22-,25+,30-,31-/m1/s1
InChIKeyOSYCNYVBHJLGRM-BVXIIPPJSA-N
MW526.68 g/mol
LogP7.39
Rot. Bonds6

About [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid

[(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid (PubChem CID 68813403) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid
PubChem CID68813403
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name[(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@H](N(C(=O)O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H38N2O4/c1-21(2)25-18-13-22(3)19-30(25)35(33(37)38)31-28-11-6-5-9-26(28)27-10-7-8-12-29(27)34(32(31)36)20-23-14-16-24(39-4)17-15-23/h5-12,14-17,21-22,25,30-31H,13,18-20H2,1-4H3,(H,37,38)/t22-,25+,30-,31-/m1/s1
InChIKeyOSYCNYVBHJLGRM-BVXIIPPJSA-N
XLogP7.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?
The IUPAC name of [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid (CID 68813403) is [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid.
What is the SMILES notation for [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?
The canonical SMILES for [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid is COc1ccc(CN2C(=O)[C@H](N(C(=O)O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?
The InChIKey is OSYCNYVBHJLGRM-BVXIIPPJSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-21(2)25-18-13-22(3)19-30(25)35(33(37)38)31-28-11-6-5-9-26(28)27-10-7-8-12-29(27)34(32(31)36)20-23-14-16-24(39-4)17-15-23/h5-12,14-17,21-22,25,30-31H,13,18-20H2,1-4H3,(H,37,38)/t22-,25+,30-,31-/m1/s1.
What are the key properties of [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?
[(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid has a molecular weight of 526.68 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-5-[(4-methoxyphenyl)methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid is sourced from PubChem (CID 68813403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).