N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C22H35FN4O3 — CID 148779632

IUPACN-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)OC[C@@H]5C4)C3)NC12
InChIInChI=1S/C22H35FN4O3/c1-13-5-6-18(23)17-10-19(25-20(13)17)21(28)24-14-3-2-4-15(9-14)26-7-8-27-16(11-26)12-30-22(27)29/h13-20,25H,2-12H2,1H3,(H,24,28)/t13?,14-,15+,16+,17?,18?,19?,20?/m1/s1
InChIKeyWHXQGJWXTJEQRY-DVEPKUBHSA-N
MW422.55 g/mol
LogP1.66
Rot. Bonds3

About N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 148779632) has the molecular formula C22H35FN4O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID148779632
Molecular FormulaC22H35FN4O3
Molecular Weight422.55 g/mol
Exact Mass422.27
IUPAC NameN-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)OC[C@@H]5C4)C3)NC12
InChIInChI=1S/C22H35FN4O3/c1-13-5-6-18(23)17-10-19(25-20(13)17)21(28)24-14-3-2-4-15(9-14)26-7-8-27-16(11-26)12-30-22(27)29/h13-20,25H,2-12H2,1H3,(H,24,28)/t13?,14-,15+,16+,17?,18?,19?,20?/m1/s1
InChIKeyWHXQGJWXTJEQRY-DVEPKUBHSA-N
XLogP1.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 148779632) is N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCC(F)C2CC(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)OC[C@@H]5C4)C3)NC12.
What is the InChIKey of N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is WHXQGJWXTJEQRY-DVEPKUBHSA-N. The full InChI is InChI=1S/C22H35FN4O3/c1-13-5-6-18(23)17-10-19(25-20(13)17)21(28)24-14-3-2-4-15(9-14)26-7-8-27-16(11-26)12-30-22(27)29/h13-20,25H,2-12H2,1H3,(H,24,28)/t13?,14-,15+,16+,17?,18?,19?,20?/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 148779632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).