(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H19F2N3O2 — CID 56775030

IUPAC(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1Cc1ccccn1
InChIInChI=1S/C19H19F2N3O2/c20-15-5-4-13(7-16(15)21)8-23-10-17-18(11-23)26-12-19(25)24(17)9-14-3-1-2-6-22-14/h1-7,17-18H,8-12H2/t17-,18+/m1/s1
InChIKeyROHKXZBBUIVLSC-MSOLQXFVSA-N
MW359.38 g/mol
LogP1.97
Rot. Bonds4

About (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775030) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775030
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1Cc1ccccn1
InChIInChI=1S/C19H19F2N3O2/c20-15-5-4-13(7-16(15)21)8-23-10-17-18(11-23)26-12-19(25)24(17)9-14-3-1-2-6-22-14/h1-7,17-18H,8-12H2/t17-,18+/m1/s1
InChIKeyROHKXZBBUIVLSC-MSOLQXFVSA-N
XLogP1.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-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

(6R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-6-methylmorpholin-3-one
CID 73673152
2-[(2R,5R)-2-[[(2R,5R)-2,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118557690
2-Methyl-4-phenyl-9-(2-pyridin-3-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562372
2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
2-Methyl-4-phenyl-9-(2-pyridin-2-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562598
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
8-[2-(2-Fluorophenyl)ethyl]-12-[2-(trifluoromethyl)-3-pyridinyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 118567543
2-Methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567545
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
2-Methyl-9-(2-pyridin-2-ylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567689
2-Methyl-9-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567742

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775030) is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1Cc1ccccn1.
What is the InChIKey of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ROHKXZBBUIVLSC-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c20-15-5-4-13(7-16(15)21)8-23-10-17-18(11-23)26-12-19(25)24(17)9-14-3-1-2-6-22-14/h1-7,17-18H,8-12H2/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 359.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).