(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C17H17F2N5O2 — CID 155878310

IUPAC(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1
InChIInChI=1S/C17H17F2N5O2/c18-12-3-2-11(8-13(12)19)22-17(25)23-9-14-15(10-23)26-7-6-24(14)16-20-4-1-5-21-16/h1-5,8,14-15H,6-7,9-10H2,(H,22,25)/t14-,15-/m0/s1
InChIKeyWEMACZLRZLQGIM-GJZGRUSLSA-N
MW361.35 g/mol
LogP1.88
Rot. Bonds2

About (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 155878310) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID155878310
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1
InChIInChI=1S/C17H17F2N5O2/c18-12-3-2-11(8-13(12)19)22-17(25)23-9-14-15(10-23)26-7-6-24(14)16-20-4-1-5-21-16/h1-5,8,14-15H,6-7,9-10H2,(H,22,25)/t14-,15-/m0/s1
InChIKeyWEMACZLRZLQGIM-GJZGRUSLSA-N
XLogP1.88
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878872
(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878300
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171697002
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3-fluoro-4-methylphenyl)-2-phenylmorpholine-4-carboxamide
CID 86987031
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
(4aS,7aS)-4-benzyl-N-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97082326
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109139282
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542787
(3S)-3-acetamido-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 96559490

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 155878310) is (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is WEMACZLRZLQGIM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c18-12-3-2-11(8-13(12)19)22-17(25)23-9-14-15(10-23)26-7-6-24(14)16-20-4-1-5-21-16/h1-5,8,14-15H,6-7,9-10H2,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 361.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 155878310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).