N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide

C22H22FN3O4 — CID 172657453

IUPACN-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1ccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-13-6-7-14(10-17(13)25-21(28)15-4-2-3-5-16(15)23)22(29)26-9-8-19-18(11-26)24-20(27)12-30-19/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyQUMWCSCLUUQTCI-RBUKOAKNSA-N
MW411.43 g/mol
LogP2.12
Rot. Bonds3

About N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide

N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 172657453) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
PubChem CID172657453
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
SMILESCc1ccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-13-6-7-14(10-17(13)25-21(28)15-4-2-3-5-16(15)23)22(29)26-9-8-19-18(11-26)24-20(27)12-30-19/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyQUMWCSCLUUQTCI-RBUKOAKNSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide with MolForge

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Related Compounds

(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
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CID 119259430
1-(3-benzamido-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119354954
N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 55898012
2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 56543165
(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
4-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230189
2-[cyclopropyl-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]propanoic acid
CID 119203367
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
2-fluoro-N-[2-methyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 39290700
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 126782233
N-(3-chloro-2-methylphenyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 38953535

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide (CID 172657453) is N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide is Cc1ccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is QUMWCSCLUUQTCI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-6-7-14(10-17(13)25-21(28)15-4-2-3-5-16(15)23)22(29)26-9-8-19-18(11-26)24-20(27)12-30-19/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1.
What are the key properties of N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide?
N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 411.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 172657453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).