4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one

C25H29F3N4O3 — CID 145002834

IUPAC4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
SMILESO=C(CCC1CCC2Cn3c(cc(OCc4ccc(F)c(F)c4)nc3=O)N2CC1)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C25H29F3N4O3/c26-17-10-21(29-12-17)22(33)6-3-15-1-4-18-13-32-24(31(18)8-7-15)11-23(30-25(32)34)35-14-16-2-5-19(27)20(28)9-16/h2,5,9,11,15,17-18,21,29H,1,3-4,6-8,10,12-14H2/t15?,17-,18?,21-/m0/s1
InChIKeyNPULLQXIEYMMBU-WVWVSWFPSA-N
MW490.53 g/mol
LogP3.14
Rot. Bonds7

About 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one

4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one (PubChem CID 145002834) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
PubChem CID145002834
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
SMILESO=C(CCC1CCC2Cn3c(cc(OCc4ccc(F)c(F)c4)nc3=O)N2CC1)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C25H29F3N4O3/c26-17-10-21(29-12-17)22(33)6-3-15-1-4-18-13-32-24(31(18)8-7-15)11-23(30-25(32)34)35-14-16-2-5-19(27)20(28)9-16/h2,5,9,11,15,17-18,21,29H,1,3-4,6-8,10,12-14H2/t15?,17-,18?,21-/m0/s1
InChIKeyNPULLQXIEYMMBU-WVWVSWFPSA-N
XLogP3.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one with MolForge

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Related Compounds

tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
CID 130226972
4-[(3,4-difluorophenyl)methoxy]-11-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691
4-[(3,4-difluorophenyl)methoxy]-11-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130251408
4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130227450
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-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232661
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992
(2S)-7-[(3,4-difluorophenyl)methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 86728343
5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130227020
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
CID 130233334
11-[[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686160

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one?
The IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one (CID 145002834) is 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one?
The canonical SMILES for 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one is O=C(CCC1CCC2Cn3c(cc(OCc4ccc(F)c(F)c4)nc3=O)N2CC1)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one?
The InChIKey is NPULLQXIEYMMBU-WVWVSWFPSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c26-17-10-21(29-12-17)22(33)6-3-15-1-4-18-13-32-24(31(18)8-7-15)11-23(30-25(32)34)35-14-16-2-5-19(27)20(28)9-16/h2,5,9,11,15,17-18,21,29H,1,3-4,6-8,10,12-14H2/t15?,17-,18?,21-/m0/s1.
What are the key properties of 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one?
4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one has a molecular weight of 490.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one is sourced from PubChem (CID 145002834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).