(3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]

C25H29NO — CID 102392591

IUPAC(3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]
SMILESc1ccc(C2=C(c3ccccc3)[C@H]3N(CCCCC34CCCCC4)O2)cc1
InChIInChI=1S/C25H29NO/c1-4-12-20(13-5-1)22-23(21-14-6-2-7-15-21)27-26-19-11-10-18-25(24(22)26)16-8-3-9-17-25/h1-2,4-7,12-15,24H,3,8-11,16-19H2/t24-/m1/s1
InChIKeyGDWTUKKESZFUAV-XMMPIXPASA-N
MW359.51 g/mol
LogP6.31
Rot. Bonds2

About (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]

(3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane] (PubChem CID 102392591) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane].

Molecular Properties

Compound Name(3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]
PubChem CID102392591
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name(3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]
SMILESc1ccc(C2=C(c3ccccc3)[C@H]3N(CCCCC34CCCCC4)O2)cc1
InChIInChI=1S/C25H29NO/c1-4-12-20(13-5-1)22-23(21-14-6-2-7-15-21)27-26-19-11-10-18-25(24(22)26)16-8-3-9-17-25/h1-2,4-7,12-15,24H,3,8-11,16-19H2/t24-/m1/s1
InChIKeyGDWTUKKESZFUAV-XMMPIXPASA-N
XLogP6.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]?
The IUPAC name of (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane] (CID 102392591) is (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane].
What is the SMILES notation for (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]?
The canonical SMILES for (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane] is c1ccc(C2=C(c3ccccc3)[C@H]3N(CCCCC34CCCCC4)O2)cc1.
What is the InChIKey of (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]?
The InChIKey is GDWTUKKESZFUAV-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29NO/c1-4-12-20(13-5-1)22-23(21-14-6-2-7-15-21)27-26-19-11-10-18-25(24(22)26)16-8-3-9-17-25/h1-2,4-7,12-15,24H,3,8-11,16-19H2/t24-/m1/s1.
What are the key properties of (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane]?
(3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane] has a molecular weight of 359.51 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2,3-diphenylspiro[5,6,7,8-tetrahydro-3aH-[1,2]oxazolo[2,3-a]azepine-4,1'-cyclohexane] is sourced from PubChem (CID 102392591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).