(3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol

C20H22F3N3O2 — CID 129133354

IUPAC(3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol
SMILESCOc1cc2c(cc1C)c1nc(C(F)(F)F)ccc1n2[C@H]1CCCNC[C@@H]1O
InChIInChI=1S/C20H22F3N3O2/c1-11-8-12-15(9-17(11)28-2)26(13-4-3-7-24-10-16(13)27)14-5-6-18(20(21,22)23)25-19(12)14/h5-6,8-9,13,16,24,27H,3-4,7,10H2,1-2H3/t13-,16-/m0/s1
InChIKeySEPGEDYNDUIGHF-BBRMVZONSA-N
MW393.41 g/mol
LogP3.81
Rot. Bonds2

About (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol

(3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol (PubChem CID 129133354) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol
PubChem CID129133354
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol
SMILESCOc1cc2c(cc1C)c1nc(C(F)(F)F)ccc1n2[C@H]1CCCNC[C@@H]1O
InChIInChI=1S/C20H22F3N3O2/c1-11-8-12-15(9-17(11)28-2)26(13-4-3-7-24-10-16(13)27)14-5-6-18(20(21,22)23)25-19(12)14/h5-6,8-9,13,16,24,27H,3-4,7,10H2,1-2H3/t13-,16-/m0/s1
InChIKeySEPGEDYNDUIGHF-BBRMVZONSA-N
XLogP3.81
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-(3,6-difluorocarbazol-9-yl)piperidin-3-ol
CID 76901959
(3R,4R)-4-(3,6-difluorocarbazol-9-yl)piperidin-3-ol
CID 76901758
3-[difluoro-(4-methoxy-2,5-dimethylphenyl)methyl]piperidine
CID 116838879
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]piperidin-4-ol
CID 90281682
1-(4-methoxy-2,5-dimethylphenyl)-1-piperidin-3-ylethanol
CID 82303353
(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039
3-[(2-fluoro-5-methoxy-4-methylphenyl)methyl]piperidine
CID 84798639
3-methyl-N-piperidin-3-yl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 119428871
4-methyl-N-piperidin-3-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119964145
2-methyl-4-(piperidin-3-ylmethyl)-6-(trifluoromethyl)pyridine
CID 146284962
(3S,4S)-4-(6-fluoro-3-methylpyrido[2,3-b]indol-9-yl)piperidin-3-ol
CID 137447200
3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol?
The IUPAC name of (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol (CID 129133354) is (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol.
What is the SMILES notation for (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol?
The canonical SMILES for (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol is COc1cc2c(cc1C)c1nc(C(F)(F)F)ccc1n2[C@H]1CCCNC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol?
The InChIKey is SEPGEDYNDUIGHF-BBRMVZONSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-11-8-12-15(9-17(11)28-2)26(13-4-3-7-24-10-16(13)27)14-5-6-18(20(21,22)23)25-19(12)14/h5-6,8-9,13,16,24,27H,3-4,7,10H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol?
(3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol has a molecular weight of 393.41 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[7-methoxy-8-methyl-2-(trifluoromethyl)pyrido[3,2-b]indol-5-yl]azepan-3-ol is sourced from PubChem (CID 129133354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).