(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

C23H34ClN3O — CID 155510071

IUPAC(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESClc1ccc([C@H]2CN3C[C@H](NC4CCC5(CCNCC5)CC4)C[C@H]3CO2)cc1
InChIInChI=1S/C23H34ClN3O/c24-18-3-1-17(2-4-18)22-15-27-14-20(13-21(27)16-28-22)26-19-5-7-23(8-6-19)9-11-25-12-10-23/h1-4,19-22,25-26H,5-16H2/t20-,21+,22-/m1/s1
InChIKeyAGPSARMWSUBOTF-BHIFYINESA-N
MW404.00 g/mol
LogP3.76
Rot. Bonds3

About (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155510071) has the molecular formula C23H34ClN3O and a molecular weight of 404.00 g/mol. Its IUPAC name is (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155510071
Molecular FormulaC23H34ClN3O
Molecular Weight404.00 g/mol
Exact Mass403.24
IUPAC Name(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESClc1ccc([C@H]2CN3C[C@H](NC4CCC5(CCNCC5)CC4)C[C@H]3CO2)cc1
InChIInChI=1S/C23H34ClN3O/c24-18-3-1-17(2-4-18)22-15-27-14-20(13-21(27)16-28-22)26-19-5-7-23(8-6-19)9-11-25-12-10-23/h1-4,19-22,25-26H,5-16H2/t20-,21+,22-/m1/s1
InChIKeyAGPSARMWSUBOTF-BHIFYINESA-N
XLogP3.76
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.00
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155510071) is (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is Clc1ccc([C@H]2CN3C[C@H](NC4CCC5(CCNCC5)CC4)C[C@H]3CO2)cc1.
What is the InChIKey of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is AGPSARMWSUBOTF-BHIFYINESA-N. The full InChI is InChI=1S/C23H34ClN3O/c24-18-3-1-17(2-4-18)22-15-27-14-20(13-21(27)16-28-22)26-19-5-7-23(8-6-19)9-11-25-12-10-23/h1-4,19-22,25-26H,5-16H2/t20-,21+,22-/m1/s1.
What are the key properties of (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 404.00 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-N-(3-azaspiro[5.5]undecan-9-yl)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155510071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).