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

C32H35ClN2O4 — CID 58677114

IUPACmethyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-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(Cl)ccc1-3
InChIInChI=1S/C32H35ClN2O4/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+
InChIKeyNKHVMSHRFHRXCK-BGYRXZFFSA-N
MW547.10 g/mol
LogP6.83
Rot. Bonds3

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

methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 58677114) has the molecular formula C32H35ClN2O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID58677114
Molecular FormulaC32H35ClN2O4
Molecular Weight547.10 g/mol
Exact Mass546.23
IUPAC Namemethyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-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(Cl)ccc1-3
InChIInChI=1S/C32H35ClN2O4/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+
InChIKeyNKHVMSHRFHRXCK-BGYRXZFFSA-N
XLogP6.83
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 6480899
CID 6480900
CID 6480900
CID 44528982
CID 44528982
CID 11496524
CID 11496524
CID 71300220
CID 71300220
CID 11318402
CID 11318402
CID 58676991
CID 58676991
CID 58676997
CID 58676997

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 58677114) is methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-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(Cl)ccc1-3.
What is the InChIKey of methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is NKHVMSHRFHRXCK-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H35ClN2O4/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 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 547.10 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 58677114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).