N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide

C19H26FN3O3 — CID 155491870

IUPACN-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1
InChIInChI=1S/C19H26FN3O3/c1-12-6-13(20)4-5-17(12)19(25)21-14-7-15-11-26-16(10-23(15)9-14)8-18(24)22(2)3/h4-6,14-16H,7-11H2,1-3H3,(H,21,25)/t14-,15-,16-/m0/s1
InChIKeyYUWWKBCDEBVHJK-JYJNAYRXSA-N
MW363.43 g/mol
LogP1.18
Rot. Bonds4

About N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide

N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide (PubChem CID 155491870) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide
PubChem CID155491870
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC NameN-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1
InChIInChI=1S/C19H26FN3O3/c1-12-6-13(20)4-5-17(12)19(25)21-14-7-15-11-26-16(10-23(15)9-14)8-18(24)22(2)3/h4-6,14-16H,7-11H2,1-3H3,(H,21,25)/t14-,15-,16-/m0/s1
InChIKeyYUWWKBCDEBVHJK-JYJNAYRXSA-N
XLogP1.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 155500145
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylpyridine-3-carboxamide
CID 155492504
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1-benzofuran-5-carboxamide
CID 155493772
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(dimethylamino)benzamide
CID 155493360
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-yloxybenzamide
CID 155497195
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 155503994
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(tetrazol-1-yl)-1H-pyrazole-5-carboxamide
CID 155502399
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 155504452
2-[(3S,7R,8aS)-7-[(3,4-dimethoxyphenyl)carbamoylamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 154819103
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chlorophenyl)propanamide;formic acid
CID 154921991
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-pyridin-3-ylpropanamide
CID 155499779
2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 155497258

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide (CID 155491870) is N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CC(=O)N(C)C)CN2C1.
What is the InChIKey of N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide?
The InChIKey is YUWWKBCDEBVHJK-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-12-6-13(20)4-5-17(12)19(25)21-14-7-15-11-26-16(10-23(15)9-14)8-18(24)22(2)3/h4-6,14-16H,7-11H2,1-3H3,(H,21,25)/t14-,15-,16-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide?
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide has a molecular weight of 363.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 155491870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).