methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C31H33FN2O4 — CID 71206742

IUPACmethyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOC(C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C31H33FN2O4/c1-19-17-33(12-13-38-19)30(35)23-14-22-15-24(32)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(31(36)37-2)16-27(26)34(29)18-23/h8-11,14-16,19-20H,3-7,12-13,17-18H2,1-2H3
InChIKeyJYUFSMHFYDQKKD-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.93
Rot. Bonds3

About methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 71206742) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID71206742
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Namemethyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOC(C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C31H33FN2O4/c1-19-17-33(12-13-38-19)30(35)23-14-22-15-24(32)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(31(36)37-2)16-27(26)34(29)18-23/h8-11,14-16,19-20H,3-7,12-13,17-18H2,1-2H3
InChIKeyJYUFSMHFYDQKKD-UHFFFAOYSA-N
XLogP5.93
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 71206742) is methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOC(C)C1)=Cc1cc(F)ccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is JYUFSMHFYDQKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-19-17-33(12-13-38-19)30(35)23-14-22-15-24(32)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(31(36)37-2)16-27(26)34(29)18-23/h8-11,14-16,19-20H,3-7,12-13,17-18H2,1-2H3.
What are the key properties of methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-3-fluoro-6-(2-methylmorpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 71206742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).