(4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H29N3O3 — CID 164638428

IUPAC(4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21
InChIInChI=1S/C20H29N3O3/c1-2-3-11-23-17-10-12-22(13-14(17)8-9-18(23)24)20(25)19-15-6-4-5-7-16(15)21-26-19/h14,17H,2-13H2,1H3/t14-,17+/m1/s1
InChIKeyVUFAUXQSGLPUMY-PBHICJAKSA-N
MW359.47 g/mol
LogP2.81
Rot. Bonds4

About (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164638428) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164638428
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21
InChIInChI=1S/C20H29N3O3/c1-2-3-11-23-17-10-12-22(13-14(17)8-9-18(23)24)20(25)19-15-6-4-5-7-16(15)21-26-19/h14,17H,2-13H2,1H3/t14-,17+/m1/s1
InChIKeyVUFAUXQSGLPUMY-PBHICJAKSA-N
XLogP2.81
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164638428) is (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@@H]2CN(C(=O)c3onc4c3CCCC4)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is VUFAUXQSGLPUMY-PBHICJAKSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-3-11-23-17-10-12-22(13-14(17)8-9-18(23)24)20(25)19-15-6-4-5-7-16(15)21-26-19/h14,17H,2-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 359.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-butyl-6-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164638428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).