(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione

C22H18N4O3 — CID 92981687

IUPAC(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](C(=O)c1ccccc1)c1c([nH]c3ccccc13)N2
InChIInChI=1S/C22H18N4O3/c1-25-20-17(21(28)26(2)22(25)29)16(18(27)12-8-4-3-5-9-12)15-13-10-6-7-11-14(13)23-19(15)24-20/h3-11,16,23-24H,1-2H3/t16-/m0/s1
InChIKeyHMERCHDWYHTLPZ-INIZCTEOSA-N
MW386.41 g/mol
LogP2.64
Rot. Bonds2

About (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione

(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione (PubChem CID 92981687) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione.

Molecular Properties

Compound Name(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione
PubChem CID92981687
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](C(=O)c1ccccc1)c1c([nH]c3ccccc13)N2
InChIInChI=1S/C22H18N4O3/c1-25-20-17(21(28)26(2)22(25)29)16(18(27)12-8-4-3-5-9-12)15-13-10-6-7-11-14(13)23-19(15)24-20/h3-11,16,23-24H,1-2H3/t16-/m0/s1
InChIKeyHMERCHDWYHTLPZ-INIZCTEOSA-N
XLogP2.64
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione with MolForge

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Related Compounds

4,6-dimethyl-9-(4-methylbenzoyl)-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione
CID 10597111
1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67949085
(5R)-5-benzoyl-1-methyl-1,3-diazinane-2,4,6-trione
CID 124528060
ethyl 1,3-dimethyl-2,4,7-trioxo-6-(triphenyl-λ5-phosphanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-5-carboxylate
CID 71769627
ethyl 1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 23941344
1,3,7-trimethyl-5-(4-methylphenyl)-2,4-dioxo-N-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
CID 17354945
1,3,6-trimethyl-5-(3-methyl-1H-indol-2-yl)pyrimidine-2,4-dione
CID 624931
benzoic acid;9H-carbazole
CID 162147282
prop-2-enyl (5S)-1,3,7-trimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172538
(5S)-5-(3-hydroxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 51894179
6-ethyl-1,3-dimethyl-5-(3-methyl-1H-indol-2-yl)pyrimidine-2,4-dione
CID 626776
(5R)-1,3-dimethyl-5-thiophen-2-yl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 29133033

Frequently Asked Questions

What is the IUPAC name of (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione?
The IUPAC name of (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione (CID 92981687) is (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione.
What is the SMILES notation for (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione?
The canonical SMILES for (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione is Cn1c2c(c(=O)n(C)c1=O)[C@@H](C(=O)c1ccccc1)c1c([nH]c3ccccc13)N2.
What is the InChIKey of (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione?
The InChIKey is HMERCHDWYHTLPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-25-20-17(21(28)26(2)22(25)29)16(18(27)12-8-4-3-5-9-12)15-13-10-6-7-11-14(13)23-19(15)24-20/h3-11,16,23-24H,1-2H3/t16-/m0/s1.
What are the key properties of (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione?
(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione has a molecular weight of 386.41 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione is sourced from PubChem (CID 92981687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).