(3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

C18H25ClN4O3 — CID 118561998

IUPAC(3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](C)CN[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C18H25ClN4O3/c1-11(20-2)9-21-14-10-26-16-8-7-15(23(16)18(14)25)17(24)22-13-5-3-12(19)4-6-13/h3-6,11,14-16,20-21H,7-10H2,1-2H3,(H,22,24)/t11-,14-,15?,16-/m0/s1
InChIKeyJJNRVJWXNOFOSG-OLSVDGPUSA-N
MW380.88 g/mol
LogP1.19
Rot. Bonds6

About (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

(3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 118561998) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Name(3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
PubChem CID118561998
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name(3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](C)CN[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C18H25ClN4O3/c1-11(20-2)9-21-14-10-26-16-8-7-15(23(16)18(14)25)17(24)22-13-5-3-12(19)4-6-13/h3-6,11,14-16,20-21H,7-10H2,1-2H3,(H,22,24)/t11-,14-,15?,16-/m0/s1
InChIKeyJJNRVJWXNOFOSG-OLSVDGPUSA-N
XLogP1.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The IUPAC name of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 118561998) is (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.
What is the SMILES notation for (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The canonical SMILES for (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is CN[C@@H](C)CN[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(Cl)cc3)N2C1=O.
What is the InChIKey of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The InChIKey is JJNRVJWXNOFOSG-OLSVDGPUSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-11(20-2)9-21-14-10-26-16-8-7-15(23(16)18(14)25)17(24)22-13-5-3-12(19)4-6-13/h3-6,11,14-16,20-21H,7-10H2,1-2H3,(H,22,24)/t11-,14-,15?,16-/m0/s1.
What are the key properties of (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
(3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-N-(4-chlorophenyl)-3-[[(2S)-2-(methylamino)propyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 118561998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).