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

C21H30FN3O — CID 155498170

IUPAC(3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESFc1ccccc1N1CCC(N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)CC1
InChIInChI=1S/C21H30FN3O/c22-19-3-1-2-4-20(19)24-9-7-16(8-10-24)23-17-11-18-14-26-21(15-5-6-15)13-25(18)12-17/h1-4,15-18,21,23H,5-14H2/t17-,18-,21+/m0/s1
InChIKeyNCWQULQVVAQRPF-BBTUJRGHSA-N
MW359.49 g/mol
LogP2.64
Rot. Bonds4

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

(3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155498170) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155498170
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name(3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESFc1ccccc1N1CCC(N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)CC1
InChIInChI=1S/C21H30FN3O/c22-19-3-1-2-4-20(19)24-9-7-16(8-10-24)23-17-11-18-14-26-21(15-5-6-15)13-25(18)12-17/h1-4,15-18,21,23H,5-14H2/t17-,18-,21+/m0/s1
InChIKeyNCWQULQVVAQRPF-BBTUJRGHSA-N
XLogP2.64
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-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

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CID 68446375
3-fluoro-N-[(3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-4-morpholin-4-ylaniline
CID 69035739
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-3-fluoro-4-morpholin-4-ylaniline
CID 69037268
3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline
CID 156796976
(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
2-[4-[1-[(2S,6R)-2,6-dimethylmorpholin-2-yl]ethyl]piperidin-1-yl]-3-fluoroaniline
CID 175324233
2-[4-[(3,5-Dimethylmorpholin-2-yl)methyl]piperidin-1-yl]-3-fluoroaniline
CID 175324247
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]morpholine
CID 46041038

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155498170) is (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is Fc1ccccc1N1CCC(N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)CC1.
What is the InChIKey of (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is NCWQULQVVAQRPF-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H30FN3O/c22-19-3-1-2-4-20(19)24-9-7-16(8-10-24)23-17-11-18-14-26-21(15-5-6-15)13-25(18)12-17/h1-4,15-18,21,23H,5-14H2/t17-,18-,21+/m0/s1.
What are the key properties of (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 359.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155498170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).