13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C25H27FN2O3 — CID 68935628

IUPAC13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)N(C)CCn1c-2c([C@H]2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27FN2O3/c1-27-11-12-28-22-13-15(25(29)30)7-9-18(22)23(17-5-3-4-6-20(17)26)24(28)19-10-8-16(31-2)14-21(19)27/h7-10,13-14,17,20H,3-6,11-12H2,1-2H3,(H,29,30)/t17-,20-/m0/s1
InChIKeyBFZKWQMMLVSUIQ-PXNSSMCTSA-N
MW422.50 g/mol
LogP5.46
Rot. Bonds3

About 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 68935628) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID68935628
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)N(C)CCn1c-2c([C@H]2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27FN2O3/c1-27-11-12-28-22-13-15(25(29)30)7-9-18(22)23(17-5-3-4-6-20(17)26)24(28)19-10-8-16(31-2)14-21(19)27/h7-10,13-14,17,20H,3-6,11-12H2,1-2H3,(H,29,30)/t17-,20-/m0/s1
InChIKeyBFZKWQMMLVSUIQ-PXNSSMCTSA-N
XLogP5.46
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 68935628) is 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is COc1ccc2c(c1)N(C)CCn1c-2c([C@H]2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is BFZKWQMMLVSUIQ-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-27-11-12-28-22-13-15(25(29)30)7-9-18(22)23(17-5-3-4-6-20(17)26)24(28)19-10-8-16(31-2)14-21(19)27/h7-10,13-14,17,20H,3-6,11-12H2,1-2H3,(H,29,30)/t17-,20-/m0/s1.
What are the key properties of 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 68935628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).