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

C32H35FN2O4 — CID 58677109

IUPACmethyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1C[C@@H](C)O[C@@H](C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C32H35FN2O4/c1-19-16-34(17-20(2)39-19)31(36)24-13-23-14-25(33)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(37)38-3)15-28(27)35(30)18-24/h9-15,19-21H,4-8,16-18H2,1-3H3/t19-,20+
InChIKeySDWFGENHRJYPOS-BGYRXZFFSA-N
MW530.64 g/mol
LogP6.31
Rot. Bonds3

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

methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 58677109) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID58677109
Molecular FormulaC32H35FN2O4
Molecular Weight530.64 g/mol
Exact Mass530.26
IUPAC Namemethyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1C[C@@H](C)O[C@@H](C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C32H35FN2O4/c1-19-16-34(17-20(2)39-19)31(36)24-13-23-14-25(33)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(37)38-3)15-28(27)35(30)18-24/h9-15,19-21H,4-8,16-18H2,1-3H3/t19-,20+
InChIKeySDWFGENHRJYPOS-BGYRXZFFSA-N
XLogP6.31
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 58677109) is methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1C[C@@H](C)O[C@@H](C)C1)=Cc1cc(F)ccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is SDWFGENHRJYPOS-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H35FN2O4/c1-19-16-34(17-20(2)39-19)31(36)24-13-23-14-25(33)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(37)38-3)15-28(27)35(30)18-24/h9-15,19-21H,4-8,16-18H2,1-3H3/t19-,20+.
What are the key properties of methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 58677109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).