13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C35H38N4O4 — CID 23152276

IUPAC13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(CO)cc4[nH]3)cc21
InChIInChI=1S/C35H38N4O4/c1-35(2,34-36-27-14-9-21(20-40)17-28(27)37-34)38-33(41)23-10-12-25-29(18-23)39-15-16-43-30-19-24(42-3)11-13-26(30)32(39)31(25)22-7-5-4-6-8-22/h9-14,17-19,22,40H,4-8,15-16,20H2,1-3H3,(H,36,37)(H,38,41)
InChIKeyRNFKFOSQZQVXRP-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.79
Rot. Bonds6

About 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152276) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID23152276
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(CO)cc4[nH]3)cc21
InChIInChI=1S/C35H38N4O4/c1-35(2,34-36-27-14-9-21(20-40)17-28(27)37-34)38-33(41)23-10-12-25-29(18-23)39-15-16-43-30-19-24(42-3)11-13-26(30)32(39)31(25)22-7-5-4-6-8-22/h9-14,17-19,22,40H,4-8,15-16,20H2,1-3H3,(H,36,37)(H,38,41)
InChIKeyRNFKFOSQZQVXRP-UHFFFAOYSA-N
XLogP6.79
TPSA101.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152276) is 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(CO)cc4[nH]3)cc21.
What is the InChIKey of 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is RNFKFOSQZQVXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-35(2,34-36-27-14-9-21(20-40)17-28(27)37-34)38-33(41)23-10-12-25-29(18-23)39-15-16-43-30-19-24(42-3)11-13-26(30)32(39)31(25)22-7-5-4-6-8-22/h9-14,17-19,22,40H,4-8,15-16,20H2,1-3H3,(H,36,37)(H,38,41).
What are the key properties of 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).