(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one

C18H24N2O4 — CID 110127073

IUPAC(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1oc2c(c1C(=O)N1CC[C@@H]3NC(=O)CO[C@H]3CC1)CCCC2
InChIInChI=1S/C18H24N2O4/c1-11-17(12-4-2-3-5-14(12)24-11)18(22)20-8-6-13-15(7-9-20)23-10-16(21)19-13/h13,15H,2-10H2,1H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyUEGGPDXADDXWAW-ZFWWWQNUSA-N
MW332.40 g/mol
LogP1.59
Rot. Bonds1

About (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110127073) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110127073
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1oc2c(c1C(=O)N1CC[C@@H]3NC(=O)CO[C@H]3CC1)CCCC2
InChIInChI=1S/C18H24N2O4/c1-11-17(12-4-2-3-5-14(12)24-11)18(22)20-8-6-13-15(7-9-20)23-10-16(21)19-13/h13,15H,2-10H2,1H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyUEGGPDXADDXWAW-ZFWWWQNUSA-N
XLogP1.59
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one (CID 110127073) is (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one is Cc1oc2c(c1C(=O)N1CC[C@@H]3NC(=O)CO[C@H]3CC1)CCCC2.
What is the InChIKey of (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is UEGGPDXADDXWAW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-17(12-4-2-3-5-14(12)24-11)18(22)20-8-6-13-15(7-9-20)23-10-16(21)19-13/h13,15H,2-10H2,1H3,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 332.40 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110127073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).