5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one

C18H15NO — CID 102413829

IUPAC5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one
SMILESCC1=CC(=O)N2c3ccccc3Cc3ccccc3C12
InChIInChI=1S/C18H15NO/c1-12-10-17(20)19-16-9-5-3-7-14(16)11-13-6-2-4-8-15(13)18(12)19/h2-10,18H,11H2,1H3
InChIKeyUXONNNPSXUQPTH-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.62
Rot. Bonds

About 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one

5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one (PubChem CID 102413829) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one.

Molecular Properties

Compound Name5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one
PubChem CID102413829
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one
SMILESCC1=CC(=O)N2c3ccccc3Cc3ccccc3C12
InChIInChI=1S/C18H15NO/c1-12-10-17(20)19-16-9-5-3-7-14(16)11-13-6-2-4-8-15(13)18(12)19/h2-10,18H,11H2,1H3
InChIKeyUXONNNPSXUQPTH-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one with MolForge

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Related Compounds

2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
CID 3241
(6R)-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrochloride
CID 15629773
N-(9-methyl-3-oxo-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)formamide
CID 21420506
1-(1,2-dimethyl-1H-inden-4-yl)-2-methyl-2,3-dihydroindole
CID 118443380
2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-amine
CID 21420493
2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 15506421
ethane;1-methyl-1,3-dihydroinden-2-one
CID 91072401
10-[2-(1,3-dioxan-2-yl)-6-methylphenyl]-9H-acridine
CID 102051460
9-iodo-9,10-dihydroanthracene
CID 70258846
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475
tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
CID 18362646
1-(1-ethylpiperidin-4-yl)-3H-indol-2-one
CID 71199047

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one?
The IUPAC name of 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one (CID 102413829) is 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one.
What is the SMILES notation for 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one?
The canonical SMILES for 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one is CC1=CC(=O)N2c3ccccc3Cc3ccccc3C12.
What is the InChIKey of 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one?
The InChIKey is UXONNNPSXUQPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c1-12-10-17(20)19-16-9-5-3-7-14(16)11-13-6-2-4-8-15(13)18(12)19/h2-10,18H,11H2,1H3.
What are the key properties of 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one?
5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one has a molecular weight of 261.32 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one is sourced from PubChem (CID 102413829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).