(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C23H28N2O2 — CID 134807959

IUPAC(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(CCCc3ccccc3)CC[C@@H]2N1c1ccccc1
InChIInChI=1S/C23H28N2O2/c26-23-18-27-22-14-17-24(15-7-10-19-8-3-1-4-9-19)16-13-21(22)25(23)20-11-5-2-6-12-20/h1-6,8-9,11-12,21-22H,7,10,13-18H2/t21-,22-/m0/s1
InChIKeyQJOYYNQZYLUZRQ-VXKWHMMOSA-N
MW364.49 g/mol
LogP3.52
Rot. Bonds5

About (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134807959) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134807959
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESO=C1CO[C@H]2CCN(CCCc3ccccc3)CC[C@@H]2N1c1ccccc1
InChIInChI=1S/C23H28N2O2/c26-23-18-27-22-14-17-24(15-7-10-19-8-3-1-4-9-19)16-13-21(22)25(23)20-11-5-2-6-12-20/h1-6,8-9,11-12,21-22H,7,10,13-18H2/t21-,22-/m0/s1
InChIKeyQJOYYNQZYLUZRQ-VXKWHMMOSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134807959) is (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-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-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is O=C1CO[C@H]2CCN(CCCc3ccccc3)CC[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is QJOYYNQZYLUZRQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-23-18-27-22-14-17-24(15-7-10-19-8-3-1-4-9-19)16-13-21(22)25(23)20-11-5-2-6-12-20/h1-6,8-9,11-12,21-22H,7,10,13-18H2/t21-,22-/m0/s1.
What are the key properties of (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 364.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-phenyl-7-(3-phenylpropyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134807959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).