(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide

C17H22FN7O2 — CID 129344839

IUPAC(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
SMILESCc1nnnn1-c1cc(NC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)ccc1F
InChIInChI=1S/C17H22FN7O2/c1-11-20-21-22-25(11)14-9-12(3-4-13(14)18)19-17(26)24-6-5-16-15(10-24)23(2)7-8-27-16/h3-4,9,15-16H,5-8,10H2,1-2H3,(H,19,26)/t15-,16+/m1/s1
InChIKeyHPDMUBAKJYQEHD-CVEARBPZSA-N
MW375.41 g/mol
LogP1.05
Rot. Bonds2

About (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide

(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide (PubChem CID 129344839) has the molecular formula C17H22FN7O2 and a molecular weight of 375.41 g/mol. Its IUPAC name is (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
PubChem CID129344839
Molecular FormulaC17H22FN7O2
Molecular Weight375.41 g/mol
Exact Mass375.18
IUPAC Name(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
SMILESCc1nnnn1-c1cc(NC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)ccc1F
InChIInChI=1S/C17H22FN7O2/c1-11-20-21-22-25(11)14-9-12(3-4-13(14)18)19-17(26)24-6-5-16-15(10-24)23(2)7-8-27-16/h3-4,9,15-16H,5-8,10H2,1-2H3,(H,19,26)/t15-,16+/m1/s1
InChIKeyHPDMUBAKJYQEHD-CVEARBPZSA-N
XLogP1.05
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(3R)-3-ethyl-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 95320044
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CID 95320049
(2R,3S)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120930079
1-[4-[[4-fluoro-3-(5-methyltetrazol-1-yl)anilino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126798625
N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119313677
(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 72929298
(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
1-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95320054
(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
5-acetamido-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-2-(methanesulfonamido)benzamide
CID 56579283
(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 124726323
trans-(1R,2R)-N-[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 95777482

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide (CID 129344839) is (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide is Cc1nnnn1-c1cc(NC(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)ccc1F.
What is the InChIKey of (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
The InChIKey is HPDMUBAKJYQEHD-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22FN7O2/c1-11-20-21-22-25(11)14-9-12(3-4-13(14)18)19-17(26)24-6-5-16-15(10-24)23(2)7-8-27-16/h3-4,9,15-16H,5-8,10H2,1-2H3,(H,19,26)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide?
(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 129344839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).