1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one

C25H22F2N4O3 — CID 146047802

IUPAC1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C25H22F2N4O3/c1-2-18(32)15-9-7-14(8-10-15)17-11-12-21-29-23-19(33)13-28-22(24(23)31(21)30-17)16-5-3-4-6-20(16)34-25(26)27/h3-12,19,22,25,28,33H,2,13H2,1H3/t19-,22+/m0/s1
InChIKeyFWYFPSCUWUFHIK-SIKLNZKXSA-N
MW464.47 g/mol
LogP4.32
Rot. Bonds6

About 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one

1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one (PubChem CID 146047802) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one
PubChem CID146047802
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C25H22F2N4O3/c1-2-18(32)15-9-7-14(8-10-15)17-11-12-21-29-23-19(33)13-28-22(24(23)31(21)30-17)16-5-3-4-6-20(16)34-25(26)27/h3-12,19,22,25,28,33H,2,13H2,1H3/t19-,22+/m0/s1
InChIKeyFWYFPSCUWUFHIK-SIKLNZKXSA-N
XLogP4.32
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-methylsulfonylphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 146047811
(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 146047797
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 138673076
2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
CID 122538439
(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153414
4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
CID 118153321
2-[2-(difluoromethoxy)phenyl]-3-ethylimidazolidin-4-one
CID 115282046
3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 139504113
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-(4-methylsulfonylphenyl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 118152416
(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153587
3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118142501
(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152477

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one (CID 146047802) is 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one is CCC(=O)c1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1.
What is the InChIKey of 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one?
The InChIKey is FWYFPSCUWUFHIK-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-2-18(32)15-9-7-14(8-10-15)17-11-12-21-29-23-19(33)13-28-22(24(23)31(21)30-17)16-5-3-4-6-20(16)34-25(26)27/h3-12,19,22,25,28,33H,2,13H2,1H3/t19-,22+/m0/s1.
What are the key properties of 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one?
1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one has a molecular weight of 464.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one is sourced from PubChem (CID 146047802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).