(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione

C24H18N6O3 — CID 67478544

IUPAC(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
SMILESO=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(-c4cncnc4)nccc3c21
InChIInChI=1S/C24H18N6O3/c31-22-18-16-6-7-27-19(15-10-25-13-26-11-15)20(16)28-21(18)17-12-29(8-9-30(17)24(22)33)23(32)14-4-2-1-3-5-14/h1-7,10-11,13,17,28H,8-9,12H2/t17-/m0/s1
InChIKeyPWGFUCXSYCTIPD-KRWDZBQOSA-N
MW438.45 g/mol
LogP2.24
Rot. Bonds2

About (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione

(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione (PubChem CID 67478544) has the molecular formula C24H18N6O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione.

Molecular Properties

Compound Name(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
PubChem CID67478544
Molecular FormulaC24H18N6O3
Molecular Weight438.45 g/mol
Exact Mass438.14
IUPAC Name(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
SMILESO=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(-c4cncnc4)nccc3c21
InChIInChI=1S/C24H18N6O3/c31-22-18-16-6-7-27-19(15-10-25-13-26-11-15)20(16)28-21(18)17-12-29(8-9-30(17)24(22)33)23(32)14-4-2-1-3-5-14/h1-7,10-11,13,17,28H,8-9,12H2/t17-/m0/s1
InChIKeyPWGFUCXSYCTIPD-KRWDZBQOSA-N
XLogP2.24
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione with MolForge

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Related Compounds

4-[(2S)-4-benzoyl-8,9-dioxo-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-15-yl]benzoic acid
CID 67478561
(2S)-4-benzoyl-15-(2,4-dimethoxypyrimidin-5-yl)-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione
CID 67478522
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 70899465
phenyl-[(2S)-2-(6-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]methanone
CID 124940424
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
(8aS)-2-phenyl-7-(pyridine-3-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7673948
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729291
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
pyrimidin-5-yl-[(3S)-3-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124950383
[(3S)-3-[3-(4-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95818693
[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone
CID 25224531

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
The IUPAC name of (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione (CID 67478544) is (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione.
What is the SMILES notation for (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
The canonical SMILES for (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione is O=C1C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2c2[nH]c3c(-c4cncnc4)nccc3c21.
What is the InChIKey of (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
The InChIKey is PWGFUCXSYCTIPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18N6O3/c31-22-18-16-6-7-27-19(15-10-25-13-26-11-15)20(16)28-21(18)17-12-29(8-9-30(17)24(22)33)23(32)14-4-2-1-3-5-14/h1-7,10-11,13,17,28H,8-9,12H2/t17-/m0/s1.
What are the key properties of (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione?
(2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione has a molecular weight of 438.45 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzoyl-15-pyrimidin-5-yl-4,7,14,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-8,9-dione is sourced from PubChem (CID 67478544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).