(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one

C29H22F2N4O3 — CID 140736319

IUPAC(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)[C@](C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)Oc2ccccc21
InChIInChI=1S/C29H22F2N4O3/c1-29(28(37)35(2)22-8-3-4-9-23(22)38-29)17-12-10-16(11-13-17)14-20-25-21(15-32-27(25)36)34-26(33-20)24-18(30)6-5-7-19(24)31/h3-13H,14-15H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyIGHVUTAZGQOIOM-LJAQVGFWSA-N
MW512.52 g/mol
LogP4.53
Rot. Bonds4

About (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one

(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 140736319) has the molecular formula C29H22F2N4O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID140736319
Molecular FormulaC29H22F2N4O3
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)[C@](C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)Oc2ccccc21
InChIInChI=1S/C29H22F2N4O3/c1-29(28(37)35(2)22-8-3-4-9-23(22)38-29)17-12-10-16(11-13-17)14-20-25-21(15-32-27(25)36)34-26(33-20)24-18(30)6-5-7-19(24)31/h3-13H,14-15H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyIGHVUTAZGQOIOM-LJAQVGFWSA-N
XLogP4.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 122507171
4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 149323256
4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
CID 147807966
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid
CID 157239592
2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 159123774
4-[[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 147263794
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 157410146
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
CID 140689215
2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118382578
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
CID 149359079
4-amino-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347986
4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 167133484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 140736319) is (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one is CN1C(=O)[C@](C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is IGHVUTAZGQOIOM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H22F2N4O3/c1-29(28(37)35(2)22-8-3-4-9-23(22)38-29)17-12-10-16(11-13-17)14-20-25-21(15-32-27(25)36)34-26(33-20)24-18(30)6-5-7-19(24)31/h3-13H,14-15H2,1-2H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one?
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 512.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 140736319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).