(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C18H31FN4O2 — CID 176572171

IUPAC(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(C(C)(C)O)C4)N1C32
InChIInChI=1S/C18H31FN4O2/c1-10-8-20-16(24)13-6-12(19)7-14-15(13)23(10)17(21-14)22-5-4-11(9-22)18(2,3)25/h10-15,17,21,25H,4-9H2,1-3H3,(H,20,24)/t10-,11?,12?,13?,14?,15?,17?/m0/s1
InChIKeyQBHUWGULHBIOLJ-YURLJYFLSA-N
MW354.47 g/mol
LogP0.27
Rot. Bonds2

About (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572171) has the molecular formula C18H31FN4O2 and a molecular weight of 354.47 g/mol. Its IUPAC name is (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572171
Molecular FormulaC18H31FN4O2
Molecular Weight354.47 g/mol
Exact Mass354.24
IUPAC Name(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(C(C)(C)O)C4)N1C32
InChIInChI=1S/C18H31FN4O2/c1-10-8-20-16(24)13-6-12(19)7-14-15(13)23(10)17(21-14)22-5-4-11(9-22)18(2,3)25/h10-15,17,21,25H,4-9H2,1-3H3,(H,20,24)/t10-,11?,12?,13?,14?,15?,17?/m0/s1
InChIKeyQBHUWGULHBIOLJ-YURLJYFLSA-N
XLogP0.27
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one with MolForge

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Related Compounds

2-(Ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572122
12-Cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572125
6-Fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572132
6-Fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572142
2-(3,3-Difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572173
(12S)-2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572184

Frequently Asked Questions

What is the IUPAC name of (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572171) is (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(N4CCC(C(C)(C)O)C4)N1C32.
What is the InChIKey of (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is QBHUWGULHBIOLJ-YURLJYFLSA-N. The full InChI is InChI=1S/C18H31FN4O2/c1-10-8-20-16(24)13-6-12(19)7-14-15(13)23(10)17(21-14)22-5-4-11(9-22)18(2,3)25/h10-15,17,21,25H,4-9H2,1-3H3,(H,20,24)/t10-,11?,12?,13?,14?,15?,17?/m0/s1.
What are the key properties of (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 354.47 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).