(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C24H24N4O2 — CID 154816468

IUPAC(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cn[nH]c3-c3ccccc3)CC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C24H24N4O2/c29-22-13-21-24(28(22)20(16-30-24)17-7-3-1-4-8-17)11-12-27(21)15-19-14-25-26-23(19)18-9-5-2-6-10-18/h1-10,14,20-21H,11-13,15-16H2,(H,25,26)/t20-,21+,24-/m0/s1
InChIKeyQIZVRXGCBQNQTG-IMSXRSKXSA-N
MW400.48 g/mol
LogP3.35
Rot. Bonds4

About (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816468) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816468
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cn[nH]c3-c3ccccc3)CC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C24H24N4O2/c29-22-13-21-24(28(22)20(16-30-24)17-7-3-1-4-8-17)11-12-27(21)15-19-14-25-26-23(19)18-9-5-2-6-10-18/h1-10,14,20-21H,11-13,15-16H2,(H,25,26)/t20-,21+,24-/m0/s1
InChIKeyQIZVRXGCBQNQTG-IMSXRSKXSA-N
XLogP3.35
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816468) is (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3cn[nH]c3-c3ccccc3)CC[C@]23OC[C@@H](c2ccccc2)N13.
What is the InChIKey of (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is QIZVRXGCBQNQTG-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H24N4O2/c29-22-13-21-24(28(22)20(16-30-24)17-7-3-1-4-8-17)11-12-27(21)15-19-14-25-26-23(19)18-9-5-2-6-10-18/h1-10,14,20-21H,11-13,15-16H2,(H,25,26)/t20-,21+,24-/m0/s1.
What are the key properties of (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 400.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-phenyl-9-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).