(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

C21H31F2N3O — CID 155507201

IUPAC(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCC(C)[C@@H]1CN2C[C@@H](NC3CCN(c4ccc(F)c(F)c4)CC3)C[C@H]2CO1
InChIInChI=1S/C21H31F2N3O/c1-14(2)21-12-26-11-16(9-18(26)13-27-21)24-15-5-7-25(8-6-15)17-3-4-19(22)20(23)10-17/h3-4,10,14-16,18,21,24H,5-9,11-13H2,1-2H3/t16-,18-,21-/m0/s1
InChIKeyQKNLTDOXHFCKCX-MDKPJZGXSA-N
MW379.50 g/mol
LogP3.02
Rot. Bonds4

About (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155507201) has the molecular formula C21H31F2N3O and a molecular weight of 379.50 g/mol. Its IUPAC name is (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155507201
Molecular FormulaC21H31F2N3O
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCC(C)[C@@H]1CN2C[C@@H](NC3CCN(c4ccc(F)c(F)c4)CC3)C[C@H]2CO1
InChIInChI=1S/C21H31F2N3O/c1-14(2)21-12-26-11-16(9-18(26)13-27-21)24-15-5-7-25(8-6-15)17-3-4-19(22)20(23)10-17/h3-4,10,14-16,18,21,24H,5-9,11-13H2,1-2H3/t16-,18-,21-/m0/s1
InChIKeyQKNLTDOXHFCKCX-MDKPJZGXSA-N
XLogP3.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

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Related Compounds

(3S)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 171359272
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CID 68444672
(2S)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]morpholine
CID 68446375
(2R)-2-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]morpholine
CID 68447365
1-(4-amino-2-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)piperidin-4-amine
CID 155452166
2-[4-[1-(2,6-Dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-3-fluoroaniline
CID 156796864
3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline
CID 156796976
2-[4-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-3-fluoroaniline
CID 165388911
(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-amine
CID 166854024
(2R,3S)-2-[[1-(4-fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-amine
CID 166990242
2-[[1-(2-Fluorophenyl)piperidin-4-yl]oxymethyl]piperidin-3-amine
CID 166990504
2-[4-[[(3S,5S)-3,5-dimethylmorpholin-2-yl]methyl]piperidin-1-yl]-3-fluoroaniline
CID 175324174

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155507201) is (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is CC(C)[C@@H]1CN2C[C@@H](NC3CCN(c4ccc(F)c(F)c4)CC3)C[C@H]2CO1.
What is the InChIKey of (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is QKNLTDOXHFCKCX-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H31F2N3O/c1-14(2)21-12-26-11-16(9-18(26)13-27-21)24-15-5-7-25(8-6-15)17-3-4-19(22)20(23)10-17/h3-4,10,14-16,18,21,24H,5-9,11-13H2,1-2H3/t16-,18-,21-/m0/s1.
What are the key properties of (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 379.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8aS)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155507201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).