(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C21H28N2O3 — CID 110126991

IUPAC(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)CN1C(=O)CO[C@H]2CCN(C(=O)/C=C/c3ccccc3)CC[C@@H]21
InChIInChI=1S/C21H28N2O3/c1-16(2)14-23-18-10-12-22(13-11-19(18)26-15-21(23)25)20(24)9-8-17-6-4-3-5-7-17/h3-9,16,18-19H,10-15H2,1-2H3/b9-8+/t18-,19-/m0/s1
InChIKeyRKGNUNPLVCTNDE-VANUVFSVSA-N
MW356.47 g/mol
LogP2.57
Rot. Bonds4

About (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110126991) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110126991
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)CN1C(=O)CO[C@H]2CCN(C(=O)/C=C/c3ccccc3)CC[C@@H]21
InChIInChI=1S/C21H28N2O3/c1-16(2)14-23-18-10-12-22(13-11-19(18)26-15-21(23)25)20(24)9-8-17-6-4-3-5-7-17/h3-9,16,18-19H,10-15H2,1-2H3/b9-8+/t18-,19-/m0/s1
InChIKeyRKGNUNPLVCTNDE-VANUVFSVSA-N
XLogP2.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110126991) is (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CC(C)CN1C(=O)CO[C@H]2CCN(C(=O)/C=C/c3ccccc3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is RKGNUNPLVCTNDE-VANUVFSVSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16(2)14-23-18-10-12-22(13-11-19(18)26-15-21(23)25)20(24)9-8-17-6-4-3-5-7-17/h3-9,16,18-19H,10-15H2,1-2H3/b9-8+/t18-,19-/m0/s1.
What are the key properties of (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 356.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-(2-methylpropyl)-7-[(E)-3-phenylprop-2-enoyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110126991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).