(3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide

C21H29N3O3 — CID 100899129

IUPAC(3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1
InChIInChI=1S/C21H29N3O3/c25-20(24-13-14-27-19-11-5-4-10-18(19)24)16-7-6-12-23(15-16)21(26)22-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2,(H,22,26)/t16-,18+,19+/m0/s1
InChIKeyZCXCBKGPEXHPRC-QXAKKESOSA-N
MW371.48 g/mol
LogP3.10
Rot. Bonds2

About (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide

(3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 100899129) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide
PubChem CID100899129
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1
InChIInChI=1S/C21H29N3O3/c25-20(24-13-14-27-19-11-5-4-10-18(19)24)16-7-6-12-23(15-16)21(26)22-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2,(H,22,26)/t16-,18+,19+/m0/s1
InChIKeyZCXCBKGPEXHPRC-QXAKKESOSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide with MolForge

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Related Compounds

N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 119632537
3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 55982371
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 119411060
(3R)-N-phenyl-1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 34568694
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
3-(cyclohexylamino)-N-phenylpiperidine-1-carboxamide
CID 83999198
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746
(3S)-3-[(2S)-2-methylthiomorpholine-4-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 95145547
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide (CID 100899129) is (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide is O=C(Nc1ccccc1)N1CCC[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1.
What is the InChIKey of (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is ZCXCBKGPEXHPRC-QXAKKESOSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-20(24-13-14-27-19-11-5-4-10-18(19)24)16-7-6-12-23(15-16)21(26)22-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2,(H,22,26)/t16-,18+,19+/m0/s1.
What are the key properties of (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide?
(3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 100899129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).