(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C25H20F2N4O4 — CID 163217356

IUPAC(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)NC1=O
InChIInChI=1S/C25H20F2N4O4/c1-25(12-34-2)24(33)30-18-11-29-23-20(21(18)31-25)15(10-28-23)22(32)14-8-7-13(9-17(14)27)35-19-6-4-3-5-16(19)26/h3-11,31H,12H2,1-2H3,(H,28,29)(H,30,33)/t25-/m0/s1
InChIKeyXPTLPNSKBIRIQM-VWLOTQADSA-N
MW478.46 g/mol
LogP4.63
Rot. Bonds6

About (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217356) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID163217356
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)NC1=O
InChIInChI=1S/C25H20F2N4O4/c1-25(12-34-2)24(33)30-18-11-29-23-20(21(18)31-25)15(10-28-23)22(32)14-8-7-13(9-17(14)27)35-19-6-4-3-5-16(19)26/h3-11,31H,12H2,1-2H3,(H,28,29)(H,30,33)/t25-/m0/s1
InChIKeyXPTLPNSKBIRIQM-VWLOTQADSA-N
XLogP4.63
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

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Related Compounds

(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170084521
3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217536
(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083531
3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083947
(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
CID 155366992
3-[[2-chloro-4-[(4-methyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217332
3-[[2-chloro-4-[(4-cyclopropyl-2-pyridinyl)oxy]phenyl]-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217359
3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine
CID 164830447
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-cyclopropyl-4-(2-fluorophenoxy)phenyl]methanone
CID 155366939
(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
CID 170082071
3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 170082132
[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
CID 164830495

Frequently Asked Questions

What is the IUPAC name of (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217356) is (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COC[C@]1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5F)cc4F)c23)NC1=O.
What is the InChIKey of (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is XPTLPNSKBIRIQM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-25(12-34-2)24(33)30-18-11-29-23-20(21(18)31-25)15(10-28-23)22(32)14-8-7-13(9-17(14)27)35-19-6-4-3-5-16(19)26/h3-11,31H,12H2,1-2H3,(H,28,29)(H,30,33)/t25-/m0/s1.
What are the key properties of (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 478.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).