(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

C22H20N2O2 — CID 51802181

IUPAC(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCc1ccc(C(=O)N2CCc3c4n(c5ccccc35)C(=O)CC[C@@H]42)cc1
InChIInChI=1S/C22H20N2O2/c1-14-6-8-15(9-7-14)22(26)23-13-12-17-16-4-2-3-5-18(16)24-20(25)11-10-19(23)21(17)24/h2-9,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyAUUBUKSCUDJRBW-IBGZPJMESA-N
MW344.41 g/mol
LogP4.12
Rot. Bonds1

About (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (PubChem CID 51802181) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
PubChem CID51802181
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCc1ccc(C(=O)N2CCc3c4n(c5ccccc35)C(=O)CC[C@@H]42)cc1
InChIInChI=1S/C22H20N2O2/c1-14-6-8-15(9-7-14)22(26)23-13-12-17-16-4-2-3-5-18(16)24-20(25)11-10-19(23)21(17)24/h2-9,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyAUUBUKSCUDJRBW-IBGZPJMESA-N
XLogP4.12
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-methyl-1-benzofuran-2-carbonyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 54774699
6-(3-methoxybenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865769
6-pentanoyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865791
4-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 23336496
14-hydroxy-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 611682
6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865796
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
4-benzyl-7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one;but-2-enedioic acid
CID 3071083
ethyl 6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
CID 78300111
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923
2,2,2-trifluoro-1-[1-methyl-9-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]ethanone
CID 102061055

Frequently Asked Questions

What is the IUPAC name of (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The IUPAC name of (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (CID 51802181) is (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.
What is the SMILES notation for (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The canonical SMILES for (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is Cc1ccc(C(=O)N2CCc3c4n(c5ccccc35)C(=O)CC[C@@H]42)cc1.
What is the InChIKey of (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The InChIKey is AUUBUKSCUDJRBW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O2/c1-14-6-8-15(9-7-14)22(26)23-13-12-17-16-4-2-3-5-18(16)24-20(25)11-10-19(23)21(17)24/h2-9,19H,10-13H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one has a molecular weight of 344.41 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is sourced from PubChem (CID 51802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).