N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide

C18H25ClN2O2 — CID 155492693

IUPACN-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)N[C@@H]2C[C@H]3CO[C@H](C(C)C)CN3C2)c1
InChIInChI=1S/C18H25ClN2O2/c1-11(2)17-9-21-8-15(7-16(21)10-23-17)20-18(22)13-4-12(3)5-14(19)6-13/h4-6,11,15-17H,7-10H2,1-3H3,(H,20,22)/t15-,16+,17+/m1/s1
InChIKeyJPKDWCYSZGEEDS-IKGGRYGDSA-N
MW336.86 g/mol
LogP2.88
Rot. Bonds3

About N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide

N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide (PubChem CID 155492693) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide
PubChem CID155492693
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC NameN-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)N[C@@H]2C[C@H]3CO[C@H](C(C)C)CN3C2)c1
InChIInChI=1S/C18H25ClN2O2/c1-11(2)17-9-21-8-15(7-16(21)10-23-17)20-18(22)13-4-12(3)5-14(19)6-13/h4-6,11,15-17H,7-10H2,1-3H3,(H,20,22)/t15-,16+,17+/m1/s1
InChIKeyJPKDWCYSZGEEDS-IKGGRYGDSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide with MolForge

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Related Compounds

N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-fluorobenzamide
CID 155492169
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-dichlorobenzamide
CID 154823870
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzamide
CID 155500603
1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea
CID 155918402
6-amino-N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-2-carboxamide
CID 155497790
N-[3-[[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-3-oxopropyl]-4-fluorobenzamide
CID 155500874
3-chloro-N-cyclopentyl-5-methylbenzamide
CID 80948177
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 155505828
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1H-benzimidazole-2-carboxamide
CID 155501718
N-[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-phenylphenyl)acetamide
CID 155494870
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 166619574
4-[(3-chloro-5-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 81323289

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide?
The IUPAC name of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide (CID 155492693) is N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide.
What is the SMILES notation for N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide?
The canonical SMILES for N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)N[C@@H]2C[C@H]3CO[C@H](C(C)C)CN3C2)c1.
What is the InChIKey of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide?
The InChIKey is JPKDWCYSZGEEDS-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-11(2)17-9-21-8-15(7-16(21)10-23-17)20-18(22)13-4-12(3)5-14(19)6-13/h4-6,11,15-17H,7-10H2,1-3H3,(H,20,22)/t15-,16+,17+/m1/s1.
What are the key properties of N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide?
N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide has a molecular weight of 336.86 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-5-methylbenzamide is sourced from PubChem (CID 155492693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).