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

C24H28N2O4 — CID 134807970

IUPAC(4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccc4c(c3)CCO4)CC[C@@H]2N1Cc1ccc(O)cc1
InChIInChI=1S/C24H28N2O4/c27-20-4-1-17(2-5-20)15-26-21-7-10-25(11-8-23(21)30-16-24(26)28)14-18-3-6-22-19(13-18)9-12-29-22/h1-6,13,21,23,27H,7-12,14-16H2/t21-,23-/m0/s1
InChIKeyTZSLITVQKHHNOO-GMAHTHKFSA-N
MW408.50 g/mol
LogP2.72
Rot. Bonds4

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

(4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134807970) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134807970
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(Cc3ccc4c(c3)CCO4)CC[C@@H]2N1Cc1ccc(O)cc1
InChIInChI=1S/C24H28N2O4/c27-20-4-1-17(2-5-20)15-26-21-7-10-25(11-8-23(21)30-16-24(26)28)14-18-3-6-22-19(13-18)9-12-29-22/h1-6,13,21,23,27H,7-12,14-16H2/t21-,23-/m0/s1
InChIKeyTZSLITVQKHHNOO-GMAHTHKFSA-N
XLogP2.72
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134807970) is (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(Cc3ccc4c(c3)CCO4)CC[C@@H]2N1Cc1ccc(O)cc1.
What is the InChIKey of (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is TZSLITVQKHHNOO-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-20-4-1-17(2-5-20)15-26-21-7-10-25(11-8-23(21)30-16-24(26)28)14-18-3-6-22-19(13-18)9-12-29-22/h1-6,13,21,23,27H,7-12,14-16H2/t21-,23-/m0/s1.
What are the key properties of (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 408.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134807970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).