(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C23H20F2N4O2 — CID 125418639

IUPAC(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3cncnc3)C[C@H]21
InChIInChI=1S/C23H20F2N4O2/c1-28-20-11-29(10-14-8-26-13-27-9-14)12-22(20)31-21-6-15(2-4-18(21)23(28)30)17-5-3-16(24)7-19(17)25/h2-9,13,20,22H,10-12H2,1H3/t20-,22+/m1/s1
InChIKeyXNAQOAVJWXNOLB-IRLDBZIGSA-N
MW422.44 g/mol
LogP3.14
Rot. Bonds3

About (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 125418639) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID125418639
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3cncnc3)C[C@H]21
InChIInChI=1S/C23H20F2N4O2/c1-28-20-11-29(10-14-8-26-13-27-9-14)12-22(20)31-21-6-15(2-4-18(21)23(28)30)17-5-3-16(24)7-19(17)25/h2-9,13,20,22H,10-12H2,1H3/t20-,22+/m1/s1
InChIKeyXNAQOAVJWXNOLB-IRLDBZIGSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 125418639) is (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3cncnc3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is XNAQOAVJWXNOLB-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-28-20-11-29(10-14-8-26-13-27-9-14)12-22(20)31-21-6-15(2-4-18(21)23(28)30)17-5-3-16(24)7-19(17)25/h2-9,13,20,22H,10-12H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
(3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 422.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-8-(2,4-difluorophenyl)-4-methyl-2-(pyrimidin-5-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 125418639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).