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

C18H24N4O2 — CID 155501718

IUPACN-[(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
SMILESCC(C)[C@H]1CN2C[C@@H](NC(=O)c3nc4ccccc4[nH]3)C[C@H]2CO1
InChIInChI=1S/C18H24N4O2/c1-11(2)16-9-22-8-12(7-13(22)10-24-16)19-18(23)17-20-14-5-3-4-6-15(14)21-17/h3-6,11-13,16H,7-10H2,1-2H3,(H,19,23)(H,20,21)/t12-,13-,16+/m0/s1
InChIKeyOKFCPGMPCGXFFX-HEHGZKQESA-N
MW328.42 g/mol
LogP1.79
Rot. Bonds3

About 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

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 (PubChem CID 155501718) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155501718
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(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
SMILESCC(C)[C@H]1CN2C[C@@H](NC(=O)c3nc4ccccc4[nH]3)C[C@H]2CO1
InChIInChI=1S/C18H24N4O2/c1-11(2)16-9-22-8-12(7-13(22)10-24-16)19-18(23)17-20-14-5-3-4-6-15(14)21-17/h3-6,11-13,16H,7-10H2,1-2H3,(H,19,23)(H,20,21)/t12-,13-,16+/m0/s1
InChIKeyOKFCPGMPCGXFFX-HEHGZKQESA-N
XLogP1.79
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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]-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 155499021
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
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
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
N-[4-[2-[[(3R,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 155494928
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1H-benzimidazole-2-carboxamide
CID 121413917
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]quinoline-4-carboxamide
CID 155498681
N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1H-benzimidazole-2-carboxamide;hydrochloride
CID 139528639
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H]1CN2C[C@@H](NC(=O)c3nc4ccccc4[nH]3)C[C@H]2CO1.
What is the InChIKey of 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?
The InChIKey is OKFCPGMPCGXFFX-HEHGZKQESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11(2)16-9-22-8-12(7-13(22)10-24-16)19-18(23)17-20-14-5-3-4-6-15(14)21-17/h3-6,11-13,16H,7-10H2,1-2H3,(H,19,23)(H,20,21)/t12-,13-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 328.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155501718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).