(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C27H18FN5O3 — CID 40937834

IUPAC(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1F)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21
InChIInChI=1S/C27H18FN5O3/c28-16-8-2-5-11-19(16)32-25(34)22-21-14-13-15-7-1-4-10-18(15)31(21)24(23(22)26(32)35)27(36)33-20-12-6-3-9-17(20)29-30-33/h1-14,21-24H/t21-,22+,23-,24-/m0/s1
InChIKeyFHZFSVQHORGVGB-KIHHCIJBSA-N
MW479.47 g/mol
LogP3.30
Rot. Bonds2

About (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 40937834) has the molecular formula C27H18FN5O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID40937834
Molecular FormulaC27H18FN5O3
Molecular Weight479.47 g/mol
Exact Mass479.14
IUPAC Name(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1F)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21
InChIInChI=1S/C27H18FN5O3/c28-16-8-2-5-11-19(16)32-25(34)22-21-14-13-15-7-1-4-10-18(15)31(21)24(23(22)26(32)35)27(36)33-20-12-6-3-9-17(20)29-30-33/h1-14,21-24H/t21-,22+,23-,24-/m0/s1
InChIKeyFHZFSVQHORGVGB-KIHHCIJBSA-N
XLogP3.30
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Related Compounds

16-(benzotriazole-1-carbonyl)-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3825248
16-(benzotriazole-1-carbonyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 5162854
[(1S,2R,3S,3aS)-2-(4-methoxyphenyl)-3-nitro-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinolin-1-yl]-(benzotriazol-1-yl)methanone
CID 40894014
16-acetyl-13-(4-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3735511
(10R,11S,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124536305
(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(2-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124786125
methyl 2-(16-carbamoyl-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl)benzoate
CID 5195781
16-benzoyl-13-(4-chlorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3774989
(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 100878769
(10R,11S,15R,16S)-N-(4-chlorophenyl)-13-(4-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 6584849
(10R,11R,15S,16R)-16-(2,2-dimethylpropanoyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124812993
(10S,11R,15R,16S)-16-benzoyl-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 40907344

Frequently Asked Questions

What is the IUPAC name of (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 40937834) is (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccccc1F)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21.
What is the InChIKey of (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is FHZFSVQHORGVGB-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H18FN5O3/c28-16-8-2-5-11-19(16)32-25(34)22-21-14-13-15-7-1-4-10-18(15)31(21)24(23(22)26(32)35)27(36)33-20-12-6-3-9-17(20)29-30-33/h1-14,21-24H/t21-,22+,23-,24-/m0/s1.
What are the key properties of (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 479.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S,15S,16S)-16-(benzotriazole-1-carbonyl)-13-(2-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 40937834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).