N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide

C18H23N3O2 — CID 94817809

IUPACN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-20-16-7-3-2-5-13(16)9-17(20)18(22)19-10-15-11-21-8-4-6-14(21)12-23-15/h2-3,5,7,9,14-15H,4,6,8,10-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQRPNUWTXIFGSDM-CABCVRRESA-N
MW313.40 g/mol
LogP1.77
Rot. Bonds3

About N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide

N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide (PubChem CID 94817809) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide
PubChem CID94817809
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-20-16-7-3-2-5-13(16)9-17(20)18(22)19-10-15-11-21-8-4-6-14(21)12-23-15/h2-3,5,7,9,14-15H,4,6,8,10-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQRPNUWTXIFGSDM-CABCVRRESA-N
XLogP1.77
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-naphthalen-2-ylacetamide
CID 95157631
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
CID 79071043
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethylbenzamide
CID 94822361
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
CID 103956793
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-fluoropyridine-2-carboxamide
CID 115497987

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide (CID 94817809) is N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)cc2ccccc21.
What is the InChIKey of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide?
The InChIKey is QRPNUWTXIFGSDM-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O2/c1-20-16-7-3-2-5-13(16)9-17(20)18(22)19-10-15-11-21-8-4-6-14(21)12-23-15/h2-3,5,7,9,14-15H,4,6,8,10-12H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide?
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 94817809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).