(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

C21H29FN2O3 — CID 155503313

IUPAC(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCC1(c2cccc(F)c2)CCOCC1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C21H29FN2O3/c22-17-3-1-2-16(13-17)21(6-9-26-10-7-21)14-24-20(25)15-4-5-19-18(12-15)23-8-11-27-19/h1-3,13,15,18-19,23H,4-12,14H2,(H,24,25)/t15-,18+,19+/m0/s1
InChIKeyUNCCDYCVJVTCRM-KFKAGJAMSA-N
MW376.47 g/mol
LogP2.15
Rot. Bonds4

About (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (PubChem CID 155503313) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
PubChem CID155503313
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCC1(c2cccc(F)c2)CCOCC1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C21H29FN2O3/c22-17-3-1-2-16(13-17)21(6-9-26-10-7-21)14-24-20(25)15-4-5-19-18(12-15)23-8-11-27-19/h1-3,13,15,18-19,23H,4-12,14H2,(H,24,25)/t15-,18+,19+/m0/s1
InChIKeyUNCCDYCVJVTCRM-KFKAGJAMSA-N
XLogP2.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aR,6S,8aR)-N-(3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 154822836
(1S,3R,4R)-4-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methoxycyclohexane-1-carboxamide
CID 155504602
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]piperazine-2-carboxamide
CID 175658431
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-morpholin-3-ylacetamide
CID 56911914
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154906936
cis-(1R,3S)-3-hydroxy-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 99779324
(2S,4S)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120625684
(2S,4S)-2-methyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 120623333
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]piperidine-3-carboxamide
CID 110482446
3-amino-N-[[1-(3-fluorophenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119799668
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
3-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119749889

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (CID 155503313) is (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is O=C(NCC1(c2cccc(F)c2)CCOCC1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is UNCCDYCVJVTCRM-KFKAGJAMSA-N. The full InChI is InChI=1S/C21H29FN2O3/c22-17-3-1-2-16(13-17)21(6-9-26-10-7-21)14-24-20(25)15-4-5-19-18(12-15)23-8-11-27-19/h1-3,13,15,18-19,23H,4-12,14H2,(H,24,25)/t15-,18+,19+/m0/s1.
What are the key properties of (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 376.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 155503313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).