(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one

C17H17F2N3O3 — CID 170365970

IUPAC(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one
SMILESO=c1nc(OCc2cccc(F)c2F)cc2n1CC[C@H]1COCCN21
InChIInChI=1S/C17H17F2N3O3/c18-13-3-1-2-11(16(13)19)9-25-14-8-15-21-6-7-24-10-12(21)4-5-22(15)17(23)20-14/h1-3,8,12H,4-7,9-10H2/t12-/m0/s1
InChIKeyNGRVLARHSDWSDG-LBPRGKRZSA-N
MW349.34 g/mol
LogP1.71
Rot. Bonds3

About (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one

(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one (PubChem CID 170365970) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one.

Molecular Properties

Compound Name(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one
PubChem CID170365970
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one
SMILESO=c1nc(OCc2cccc(F)c2F)cc2n1CC[C@H]1COCCN21
InChIInChI=1S/C17H17F2N3O3/c18-13-3-1-2-11(16(13)19)9-25-14-8-15-21-6-7-24-10-12(21)4-5-22(15)17(23)20-14/h1-3,8,12H,4-7,9-10H2/t12-/m0/s1
InChIKeyNGRVLARHSDWSDG-LBPRGKRZSA-N
XLogP1.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one with MolForge

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Related Compounds

11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686016
4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226730
8-[(2,3-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236599
7-[(2,3-difluorophenyl)methoxy]-1-methylspiro[3H-imidazo[1,2-c]pyrimidine-2,1'-cyclobutane]-5-one
CID 138705585
7-[(2,3-difluorophenyl)methoxy]-1-methylspiro[3H-imidazo[1,2-c]pyrimidine-2,1'-cyclopentane]-5-one
CID 138705590
(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686009
(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
(6R)-11-[(3-fluorophenyl)methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226969
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686313
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
4-[4-[(2,3-difluorophenyl)methoxy]phenyl]sulfonylmorpholine
CID 39413041

Frequently Asked Questions

What is the IUPAC name of (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one?
The IUPAC name of (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one (CID 170365970) is (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one.
What is the SMILES notation for (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one?
The canonical SMILES for (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one is O=c1nc(OCc2cccc(F)c2F)cc2n1CC[C@H]1COCCN21.
What is the InChIKey of (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one?
The InChIKey is NGRVLARHSDWSDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-13-3-1-2-11(16(13)19)9-25-14-8-15-21-6-7-24-10-12(21)4-5-22(15)17(23)20-14/h1-3,8,12H,4-7,9-10H2/t12-/m0/s1.
What are the key properties of (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one?
(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one has a molecular weight of 349.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one is sourced from PubChem (CID 170365970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).