methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C32H36FN3O3 — CID 58676997

IUPACmethyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-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)N[C@@H](C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C32H36FN3O3/c1-19-16-35(17-20(2)34-19)31(37)24-13-23-14-25(33)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(38)39-3)15-28(27)36(30)18-24/h9-15,19-21,34H,4-8,16-18H2,1-3H3/t19-,20+
InChIKeyBAMFCTGVWATTDF-BGYRXZFFSA-N
MW529.66 g/mol
LogP5.89
Rot. Bonds3

About methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 58676997) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID58676997
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Namemethyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-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)N[C@@H](C)C1)=Cc1cc(F)ccc1-3
InChIInChI=1S/C32H36FN3O3/c1-19-16-35(17-20(2)34-19)31(37)24-13-23-14-25(33)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(38)39-3)15-28(27)36(30)18-24/h9-15,19-21,34H,4-8,16-18H2,1-3H3/t19-,20+
InChIKeyBAMFCTGVWATTDF-BGYRXZFFSA-N
XLogP5.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 58676997) is methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-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)N[C@@H](C)C1)=Cc1cc(F)ccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is BAMFCTGVWATTDF-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-19-16-35(17-20(2)34-19)31(37)24-13-23-14-25(33)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(38)39-3)15-28(27)36(30)18-24/h9-15,19-21,34H,4-8,16-18H2,1-3H3/t19-,20+.
What are the key properties of methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-3-fluoro-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 58676997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).