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

C21H30ClN3O — CID 155500221

IUPAC(3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESClc1ccccc1N1CCC(N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)CC1
InChIInChI=1S/C21H30ClN3O/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
InChIKeyVNSQUELFDCIXNM-BBTUJRGHSA-N
MW375.94 g/mol
LogP3.15
Rot. Bonds4

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

(3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155500221) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155500221
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name(3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESClc1ccccc1N1CCC(N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)CC1
InChIInChI=1S/C21H30ClN3O/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
InChIKeyVNSQUELFDCIXNM-BBTUJRGHSA-N
XLogP3.15
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,7S,8aS)-N-[1-(4-fluorophenyl)-4-piperidinyl]-3-isopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 145933424
(3S,7S,8aS)-3-cyclopropyl-N-[1-(2-fluorophenyl)-4-piperidinyl]hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155498170
N-(3-chloro-4-fluorophenyl)-N'-[(3S,7R,8aS)-3-cyclopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]urea
CID 155501113
(3R,7S,8aS)-N-[1-(3,4-difluorophenyl)-4-piperidinyl]-3-isopropylhexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155507201
2-[4-(2-Chlorophenyl)piperazin-1-yl]-2-(oxolan-3-yl)ethanamine
CID 43118112
N-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-3-chloroaniline
CID 55089833
N-(2-chlorophenyl)-N'-ethyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 55090224
1-(2-Chlorophenyl)-4-[(4-methoxypyrrolidin-2-yl)methyl]piperazine
CID 61214526
2-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]morpholine
CID 61740291
[5-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]oxolan-2-yl]methanamine
CID 62417336
N-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-2-chloroaniline
CID 62554534
N-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chloroaniline
CID 62554859

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155500221) is (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-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)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is Clc1ccccc1N1CCC(N[C@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)CC1.
What is the InChIKey of (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is VNSQUELFDCIXNM-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H30ClN3O/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)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 375.94 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-N-[1-(2-chlorophenyl)piperidin-4-yl]-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155500221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).