13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C31H33FN2O4 — CID 58676991

IUPAC13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2=Cc3cc(F)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1
InChIInChI=1S/C31H33FN2O4/c1-18-15-33(16-19(2)38-18)30(35)23-12-22-13-24(32)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(31(36)37)14-27(26)34(29)17-23/h8-14,18-20H,3-7,15-17H2,1-2H3,(H,36,37)/t18-,19+
InChIKeyMXRMWTUEDSJREB-KDURUIRLSA-N
MW516.61 g/mol
LogP6.23
Rot. Bonds3

About 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 58676991) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID58676991
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2=Cc3cc(F)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1
InChIInChI=1S/C31H33FN2O4/c1-18-15-33(16-19(2)38-18)30(35)23-12-22-13-24(32)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(31(36)37)14-27(26)34(29)17-23/h8-14,18-20H,3-7,15-17H2,1-2H3,(H,36,37)/t18-,19+
InChIKeyMXRMWTUEDSJREB-KDURUIRLSA-N
XLogP6.23
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 58676991) is 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is C[C@@H]1CN(C(=O)C2=Cc3cc(F)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)C[C@H](C)O1.
What is the InChIKey of 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is MXRMWTUEDSJREB-KDURUIRLSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-18-15-33(16-19(2)38-18)30(35)23-12-22-13-24(32)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(31(36)37)14-27(26)34(29)17-23/h8-14,18-20H,3-7,15-17H2,1-2H3,(H,36,37)/t18-,19+.
What are the key properties of 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 58676991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).