4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid

C37H38N4O5 — CID 23152310

IUPAC4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C(=O)O)cc4)[nH]3)cc21
InChIInChI=1S/C37H38N4O5/c1-37(2,36-38-21-29(39-36)22-9-11-24(12-10-22)35(43)44)40-34(42)25-13-15-27-30(19-25)41-17-18-46-31-20-26(45-3)14-16-28(31)33(41)32(27)23-7-5-4-6-8-23/h9-16,19-21,23H,4-8,17-18H2,1-3H3,(H,38,39)(H,40,42)(H,43,44)
InChIKeyTWGRPYFRJIIYHL-UHFFFAOYSA-N
MW618.73 g/mol
LogP7.51
Rot. Bonds7

About 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid

4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 23152310) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid
PubChem CID23152310
Molecular FormulaC37H38N4O5
Molecular Weight618.73 g/mol
Exact Mass618.28
IUPAC Name4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C(=O)O)cc4)[nH]3)cc21
InChIInChI=1S/C37H38N4O5/c1-37(2,36-38-21-29(39-36)22-9-11-24(12-10-22)35(43)44)40-34(42)25-13-15-27-30(19-25)41-17-18-46-31-20-26(45-3)14-16-28(31)33(41)32(27)23-7-5-4-6-8-23/h9-16,19-21,23H,4-8,17-18H2,1-3H3,(H,38,39)(H,40,42)(H,43,44)
InChIKeyTWGRPYFRJIIYHL-UHFFFAOYSA-N
XLogP7.51
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid (CID 23152310) is 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3ncc(-c4ccc(C(=O)O)cc4)[nH]3)cc21.
What is the InChIKey of 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is TWGRPYFRJIIYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-37(2,36-38-21-29(39-36)22-9-11-24(12-10-22)35(43)44)40-34(42)25-13-15-27-30(19-25)41-17-18-46-31-20-26(45-3)14-16-28(31)33(41)32(27)23-7-5-4-6-8-23/h9-16,19-21,23H,4-8,17-18H2,1-3H3,(H,38,39)(H,40,42)(H,43,44).
What are the key properties of 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid?
4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 618.73 g/mol, XLogP of 7.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 23152310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).