4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile

C25H17FN4O3 — CID 90966875

IUPAC4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)c3ccc(F)cc3)C2)c2ccccc12
InChIInChI=1S/C25H17FN4O3/c26-16-8-5-14(6-9-16)23(31)28-13-17-11-21(28)22-24(32)30(25(33)29(17)22)20-10-7-15(12-27)18-3-1-2-4-19(18)20/h1-10,17,21,32H,11,13H2/t17-,21-/m0/s1
InChIKeyHLYCPVCSXJMKIX-UWJYYQICSA-N
MW440.43 g/mol
LogP3.65
Rot. Bonds2

About 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile

4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile (PubChem CID 90966875) has the molecular formula C25H17FN4O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
PubChem CID90966875
Molecular FormulaC25H17FN4O3
Molecular Weight440.43 g/mol
Exact Mass440.13
IUPAC Name4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)c3ccc(F)cc3)C2)c2ccccc12
InChIInChI=1S/C25H17FN4O3/c26-16-8-5-14(6-9-16)23(31)28-13-17-11-21(28)22-24(32)30(25(33)29(17)22)20-10-7-15(12-27)18-3-1-2-4-19(18)20/h1-10,17,21,32H,11,13H2/t17-,21-/m0/s1
InChIKeyHLYCPVCSXJMKIX-UWJYYQICSA-N
XLogP3.65
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile with MolForge

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Related Compounds

tert-butyl (1S,7S)-4-(4-cyanonaphthalen-1-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91158285
4-[(1R)-8-(3,5-difluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91280289
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660
5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90803709
5-[5-hydroxy-3-oxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91379717
4-[5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91429347
2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91443622
5-[(1R)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91571936
5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91300418
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-8-(1,2-oxazole-5-carbonyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90911444

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile (CID 90966875) is 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)c3ccc(F)cc3)C2)c2ccccc12.
What is the InChIKey of 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile?
The InChIKey is HLYCPVCSXJMKIX-UWJYYQICSA-N. The full InChI is InChI=1S/C25H17FN4O3/c26-16-8-5-14(6-9-16)23(31)28-13-17-11-21(28)22-24(32)30(25(33)29(17)22)20-10-7-15(12-27)18-3-1-2-4-19(18)20/h1-10,17,21,32H,11,13H2/t17-,21-/m0/s1.
What are the key properties of 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile?
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile has a molecular weight of 440.43 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90966875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).