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

C42H42N4O4 — CID 23152274

IUPAC13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(c4nc5ccc(OCc6ccccc6)cc5[nH]4)CCC3)cc21
InChIInChI=1S/C42H42N4O4/c1-48-30-14-17-33-37(25-30)49-22-21-46-36-23-29(13-16-32(36)38(39(33)46)28-11-6-3-7-12-28)40(47)45-42(19-8-20-42)41-43-34-18-15-31(24-35(34)44-41)50-26-27-9-4-2-5-10-27/h2,4-5,9-10,13-18,23-25,28H,3,6-8,11-12,19-22,26H2,1H3,(H,43,44)(H,45,47)
InChIKeyBBJQYUAXBGDGRU-UHFFFAOYSA-N
MW666.82 g/mol
LogP9.02
Rot. Bonds8

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

13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152274) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID23152274
Molecular FormulaC42H42N4O4
Molecular Weight666.82 g/mol
Exact Mass666.32
IUPAC Name13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(c4nc5ccc(OCc6ccccc6)cc5[nH]4)CCC3)cc21
InChIInChI=1S/C42H42N4O4/c1-48-30-14-17-33-37(25-30)49-22-21-46-36-23-29(13-16-32(36)38(39(33)46)28-11-6-3-7-12-28)40(47)45-42(19-8-20-42)41-43-34-18-15-31(24-35(34)44-41)50-26-27-9-4-2-5-10-27/h2,4-5,9-10,13-18,23-25,28H,3,6-8,11-12,19-22,26H2,1H3,(H,43,44)(H,45,47)
InChIKeyBBJQYUAXBGDGRU-UHFFFAOYSA-N
XLogP9.02
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152274) is 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(c4nc5ccc(OCc6ccccc6)cc5[nH]4)CCC3)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is BBJQYUAXBGDGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O4/c1-48-30-14-17-33-37(25-30)49-22-21-46-36-23-29(13-16-32(36)38(39(33)46)28-11-6-3-7-12-28)40(47)45-42(19-8-20-42)41-43-34-18-15-31(24-35(34)44-41)50-26-27-9-4-2-5-10-27/h2,4-5,9-10,13-18,23-25,28H,3,6-8,11-12,19-22,26H2,1H3,(H,43,44)(H,45,47).
What are the key properties of 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 666.82 g/mol, XLogP of 9.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).