4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

C22H15N5O4 — CID 22244351

IUPAC4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4C(=O)c4ccno4)N3C2=O)c2ccccc12
InChIInChI=1S/C22H15N5O4/c23-10-12-5-6-16(15-4-2-1-3-14(12)15)27-21(29)19-17-9-13(26(19)22(27)30)11-25(17)20(28)18-7-8-24-31-18/h1-8,13,17,19H,9,11H2
InChIKeySODOIIKLIIRZAB-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.13
Rot. Bonds2

About 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (PubChem CID 22244351) has the molecular formula C22H15N5O4 and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
PubChem CID22244351
Molecular FormulaC22H15N5O4
Molecular Weight413.39 g/mol
Exact Mass413.11
IUPAC Name4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4C(=O)c4ccno4)N3C2=O)c2ccccc12
InChIInChI=1S/C22H15N5O4/c23-10-12-5-6-16(15-4-2-1-3-14(12)15)27-21(29)19-17-9-13(26(19)22(27)30)11-25(17)20(28)18-7-8-24-31-18/h1-8,13,17,19H,9,11H2
InChIKeySODOIIKLIIRZAB-UHFFFAOYSA-N
XLogP2.13
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 70022696
4-[(1S,6R,7S)-8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69308422
(1S,6R,7S)-4-(4-cyanonaphthalen-1-yl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 69310267
4-(4-cyanonaphthalen-1-yl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244313
(1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23397926
5-[(1R,6S)-3,5-dioxo-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 89226639
4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 69306588
5-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]quinoline-8-carbonitrile
CID 23599302
(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595442
2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 69306594
(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599036
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244339

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (CID 22244351) is 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2C(=O)C3C4CC(CN4C(=O)c4ccno4)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The InChIKey is SODOIIKLIIRZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4/c23-10-12-5-6-16(15-4-2-1-3-14(12)15)27-21(29)19-17-9-13(26(19)22(27)30)11-25(17)20(28)18-7-8-24-31-18/h1-8,13,17,19H,9,11H2.
What are the key properties of 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile has a molecular weight of 413.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 22244351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).