(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C16H27FN4O2 — CID 176572149

IUPAC(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(NC4CCOCC4)N1C32
InChIInChI=1S/C16H27FN4O2/c1-9-8-18-15(22)12-6-10(17)7-13-14(12)21(9)16(20-13)19-11-2-4-23-5-3-11/h9-14,16,19-20H,2-8H2,1H3,(H,18,22)/t9-,10?,12?,13?,14?,16?/m0/s1
InChIKeyQMWQWNBAWFKFJO-QRPWURPMSA-N
MW326.42 g/mol
LogP-0.05
Rot. Bonds2

About (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572149) has the molecular formula C16H27FN4O2 and a molecular weight of 326.42 g/mol. Its IUPAC name is (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572149
Molecular FormulaC16H27FN4O2
Molecular Weight326.42 g/mol
Exact Mass326.21
IUPAC Name(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESC[C@H]1CNC(=O)C2CC(F)CC3NC(NC4CCOCC4)N1C32
InChIInChI=1S/C16H27FN4O2/c1-9-8-18-15(22)12-6-10(17)7-13-14(12)21(9)16(20-13)19-11-2-4-23-5-3-11/h9-14,16,19-20H,2-8H2,1H3,(H,18,22)/t9-,10?,12?,13?,14?,16?/m0/s1
InChIKeyQMWQWNBAWFKFJO-QRPWURPMSA-N
XLogP-0.05
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572122
2-[1-(6-Fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
CID 176572123
6-Fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572132
(3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile
CID 176572136
(12S)-12-ethyl-6-fluoro-2-morpholin-4-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572138
(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572148
2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile
CID 176572152
(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572155
(11R)-6-fluoro-11-methyl-2-morpholin-4-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572156
6-Fluoro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572159
2-[3-[2-(Dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572162
(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572168

Frequently Asked Questions

What is the IUPAC name of (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572149) is (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is C[C@H]1CNC(=O)C2CC(F)CC3NC(NC4CCOCC4)N1C32.
What is the InChIKey of (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is QMWQWNBAWFKFJO-QRPWURPMSA-N. The full InChI is InChI=1S/C16H27FN4O2/c1-9-8-18-15(22)12-6-10(17)7-13-14(12)21(9)16(20-13)19-11-2-4-23-5-3-11/h9-14,16,19-20H,2-8H2,1H3,(H,18,22)/t9-,10?,12?,13?,14?,16?/m0/s1.
What are the key properties of (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
(12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 326.42 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-fluoro-12-methyl-2-(oxan-4-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).