10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C25H23ClFN5O2 — CID 177152190

IUPAC10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESCn1cc([C@H]2C[C@@H](c3cn4c(=O)c5c(nc4c(-c4ccc(Cl)cc4F)n3)CCC5)CCO2)cn1
InChIInChI=1S/C25H23ClFN5O2/c1-31-12-15(11-28-31)22-9-14(7-8-34-22)21-13-32-24(30-20-4-2-3-18(20)25(32)33)23(29-21)17-6-5-16(26)10-19(17)27/h5-6,10-14,22H,2-4,7-9H2,1H3/t14-,22+/m0/s1
InChIKeyIYVGMTBYPHUZMP-RCDICMHDSA-N
MW479.94 g/mol
LogP4.41
Rot. Bonds3

About 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 177152190) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

Compound Name10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
PubChem CID177152190
Molecular FormulaC25H23ClFN5O2
Molecular Weight479.94 g/mol
Exact Mass479.15
IUPAC Name10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESCn1cc([C@H]2C[C@@H](c3cn4c(=O)c5c(nc4c(-c4ccc(Cl)cc4F)n3)CCC5)CCO2)cn1
InChIInChI=1S/C25H23ClFN5O2/c1-31-12-15(11-28-31)22-9-14(7-8-34-22)21-13-32-24(30-20-4-2-3-18(20)25(32)33)23(29-21)17-6-5-16(26)10-19(17)27/h5-6,10-14,22H,2-4,7-9H2,1H3/t14-,22+/m0/s1
InChIKeyIYVGMTBYPHUZMP-RCDICMHDSA-N
XLogP4.41
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one with MolForge

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Related Compounds

10-(2,4-difluorophenyl)-12-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152073
13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 177152149
12-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-10-(2,4-difluorophenyl)-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152137
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157044391
12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151896
5-(4-chloro-2-fluorophenyl)-2-methyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157045194
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine
CID 157045878
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172612170
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]imidazo[1,2-a]pyridine
CID 178069922
8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
CID 157044351
10-(4-chloro-2,3-difluorophenyl)-12-[2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152361

Frequently Asked Questions

What is the IUPAC name of 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The IUPAC name of 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 177152190) is 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.
What is the SMILES notation for 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The canonical SMILES for 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is Cn1cc([C@H]2C[C@@H](c3cn4c(=O)c5c(nc4c(-c4ccc(Cl)cc4F)n3)CCC5)CCO2)cn1.
What is the InChIKey of 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The InChIKey is IYVGMTBYPHUZMP-RCDICMHDSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c1-31-12-15(11-28-31)22-9-14(7-8-34-22)21-13-32-24(30-20-4-2-3-18(20)25(32)33)23(29-21)17-6-5-16(26)10-19(17)27/h5-6,10-14,22H,2-4,7-9H2,1H3/t14-,22+/m0/s1.
What are the key properties of 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 479.94 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 177152190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).