13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C41H47N5O4 — CID 123624506

IUPAC13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C3=Nc4ccc(C(=O)N5CCN(C)CC5)cc4C3)cc21
InChIInChI=1S/C41H47N5O4/c1-41(2,36-24-29-22-28(11-15-33(29)42-36)40(48)45-18-16-44(3)17-19-45)43-39(47)27-10-13-31-34(23-27)46-20-21-50-35-25-30(49-4)12-14-32(35)38(46)37(31)26-8-6-5-7-9-26/h10-15,22-23,25-26H,5-9,16-21,24H2,1-4H3,(H,43,47)
InChIKeyUKPOZEIYXCWREG-UHFFFAOYSA-N
MW673.86 g/mol
LogP6.98
Rot. Bonds6

About 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 123624506) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID123624506
Molecular FormulaC41H47N5O4
Molecular Weight673.86 g/mol
Exact Mass673.36
IUPAC Name13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C3=Nc4ccc(C(=O)N5CCN(C)CC5)cc4C3)cc21
InChIInChI=1S/C41H47N5O4/c1-41(2,36-24-29-22-28(11-15-33(29)42-36)40(48)45-18-16-44(3)17-19-45)43-39(47)27-10-13-31-34(23-27)46-20-21-50-35-25-30(49-4)12-14-32(35)38(46)37(31)26-8-6-5-7-9-26/h10-15,22-23,25-26H,5-9,16-21,24H2,1-4H3,(H,43,47)
InChIKeyUKPOZEIYXCWREG-UHFFFAOYSA-N
XLogP6.98
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

13-cyclohexyl-3-methoxy-N-[2-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152597
methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-indole-5-carboxylate
CID 123584628
13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152486
methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate
CID 123293928
ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate
CID 123842179
4-[[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]amino]benzoic acid
CID 23152312
(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
CID 66795179
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
CID 66795518
3-[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]phenyl]prop-2-enoic acid
CID 66795426
methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 66795292
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 58826579
2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 23152502

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 123624506) is 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C3=Nc4ccc(C(=O)N5CCN(C)CC5)cc4C3)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is UKPOZEIYXCWREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-41(2,36-24-29-22-28(11-15-33(29)42-36)40(48)45-18-16-44(3)17-19-45)43-39(47)27-10-13-31-34(23-27)46-20-21-50-35-25-30(49-4)12-14-32(35)38(46)37(31)26-8-6-5-7-9-26/h10-15,22-23,25-26H,5-9,16-21,24H2,1-4H3,(H,43,47).
What are the key properties of 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 673.86 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 123624506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).