(3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

C27H24N6O2 — CID 130327804

IUPAC(3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESCn1nnnc1CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C27H24N6O2/c1-32-23(29-30-31-32)18-33-17-21-14-8-9-15-22(21)24-27(26(33)34,16-19-10-4-2-5-11-19)28-25(35-24)20-12-6-3-7-13-20/h2-15,24H,16-18H2,1H3/t24-,27-/m0/s1
InChIKeyQFNBKMSFRQWCHM-IGKIAQTJSA-N
MW464.53 g/mol
LogP3.25
Rot. Bonds5

About (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one

(3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (PubChem CID 130327804) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
PubChem CID130327804
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name(3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
SMILESCn1nnnc1CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C27H24N6O2/c1-32-23(29-30-31-32)18-33-17-21-14-8-9-15-22(21)24-27(26(33)34,16-19-10-4-2-5-11-19)28-25(35-24)20-12-6-3-7-13-20/h2-15,24H,16-18H2,1H3/t24-,27-/m0/s1
InChIKeyQFNBKMSFRQWCHM-IGKIAQTJSA-N
XLogP3.25
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The IUPAC name of (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one (CID 130327804) is (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The canonical SMILES for (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is Cn1nnnc1CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
The InChIKey is QFNBKMSFRQWCHM-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-32-23(29-30-31-32)18-33-17-21-14-8-9-15-22(21)24-27(26(33)34,16-19-10-4-2-5-11-19)28-25(35-24)20-12-6-3-7-13-20/h2-15,24H,16-18H2,1H3/t24-,27-/m0/s1.
What are the key properties of (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one?
(3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one has a molecular weight of 464.53 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-3a-benzyl-5-[(1-methyltetrazol-5-yl)methyl]-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one is sourced from PubChem (CID 130327804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).