N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide

C18H25N3O5 — CID 155498549

IUPACN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide
SMILESNC(=O)COc1cccc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1
InChIInChI=1S/C18H25N3O5/c19-17(23)11-26-15-3-1-2-12(6-15)18(24)20-13-7-14-10-25-16(4-5-22)9-21(14)8-13/h1-3,6,13-14,16,22H,4-5,7-11H2,(H2,19,23)(H,20,24)/t13-,14-,16-/m0/s1
InChIKeyXKFCTFJJVPUUBA-DZKIICNBSA-N
MW363.41 g/mol
LogP-0.50
Rot. Bonds7

About N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide (PubChem CID 155498549) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide
PubChem CID155498549
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide
SMILESNC(=O)COc1cccc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1
InChIInChI=1S/C18H25N3O5/c19-17(23)11-26-15-3-1-2-12(6-15)18(24)20-13-7-14-10-25-16(4-5-22)9-21(14)8-13/h1-3,6,13-14,16,22H,4-5,7-11H2,(H2,19,23)(H,20,24)/t13-,14-,16-/m0/s1
InChIKeyXKFCTFJJVPUUBA-DZKIICNBSA-N
XLogP-0.50
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-methoxyphenyl)benzamide
CID 155506896
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154818971
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzamide
CID 154819353
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-4-propoxybenzamide
CID 154816835
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-tert-butylpyrrole-3-carboxamide
CID 155504994
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 154818260
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-ethylbenzamide
CID 155509981
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-methoxy-1H-indole-2-carboxamide
CID 155509396
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 155917444
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 154571022
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methylpyrazole-3-carboxamide
CID 154569786

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide (CID 155498549) is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide is NC(=O)COc1cccc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1.
What is the InChIKey of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide?
The InChIKey is XKFCTFJJVPUUBA-DZKIICNBSA-N. The full InChI is InChI=1S/C18H25N3O5/c19-17(23)11-26-15-3-1-2-12(6-15)18(24)20-13-7-14-10-25-16(4-5-22)9-21(14)8-13/h1-3,6,13-14,16,22H,4-5,7-11H2,(H2,19,23)(H,20,24)/t13-,14-,16-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide?
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide has a molecular weight of 363.41 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide is sourced from PubChem (CID 155498549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).