(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine

C23H40F2N2O2 — CID 152533217

IUPAC(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine
SMILESCC(C)OCC1CCC(N2CCC(N3CCO[C@H]4CCC(F)(F)C[C@@H]43)CC2)CC1
InChIInChI=1S/C23H40F2N2O2/c1-17(2)29-16-18-3-5-19(6-4-18)26-11-8-20(9-12-26)27-13-14-28-22-7-10-23(24,25)15-21(22)27/h17-22H,3-16H2,1-2H3/t18?,19?,21-,22-/m0/s1
InChIKeyYJYOBNCXLLZPRV-NZUHHQEFSA-N
MW414.58 g/mol
LogP4.32
Rot. Bonds5

About (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine

(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine (PubChem CID 152533217) has the molecular formula C23H40F2N2O2 and a molecular weight of 414.58 g/mol. Its IUPAC name is (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine
PubChem CID152533217
Molecular FormulaC23H40F2N2O2
Molecular Weight414.58 g/mol
Exact Mass414.31
IUPAC Name(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine
SMILESCC(C)OCC1CCC(N2CCC(N3CCO[C@H]4CCC(F)(F)C[C@@H]43)CC2)CC1
InChIInChI=1S/C23H40F2N2O2/c1-17(2)29-16-18-3-5-19(6-4-18)26-11-8-20(9-12-26)27-13-14-28-22-7-10-23(24,25)15-21(22)27/h17-22H,3-16H2,1-2H3/t18?,19?,21-,22-/m0/s1
InChIKeyYJYOBNCXLLZPRV-NZUHHQEFSA-N
XLogP4.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine with MolForge

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Related Compounds

(4aS,8aS)-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
CID 157093066
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
6,6-difluoro-1-(propan-2-yloxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine
CID 177126248
1-fluoro-1-methyl-3-(propan-2-yloxymethyl)cyclopentane
CID 121387179
1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde
CID 174632348
(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline
CID 66916819
(6S,8aS)-6-(propan-2-yloxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 177010102
1-[4-(propan-2-yloxymethyl)piperidin-1-yl]ethanone
CID 147601847
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79635678
CID 58178672
CID 58178672
1-[4-(methoxymethyl)cyclohexyl]piperidin-4-amine
CID 71054955
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79647421

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine (CID 152533217) is (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine is CC(C)OCC1CCC(N2CCC(N3CCO[C@H]4CCC(F)(F)C[C@@H]43)CC2)CC1.
What is the InChIKey of (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is YJYOBNCXLLZPRV-NZUHHQEFSA-N. The full InChI is InChI=1S/C23H40F2N2O2/c1-17(2)29-16-18-3-5-19(6-4-18)26-11-8-20(9-12-26)27-13-14-28-22-7-10-23(24,25)15-21(22)27/h17-22H,3-16H2,1-2H3/t18?,19?,21-,22-/m0/s1.
What are the key properties of (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine?
(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 414.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 152533217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).