7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one

C20H21N3O — CID 70364668

IUPAC7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one
SMILESCc1nccn1CC1CC2CCCn3c2c(c2ccccc23)C1=O
InChIInChI=1S/C20H21N3O/c1-13-21-8-10-22(13)12-15-11-14-5-4-9-23-17-7-3-2-6-16(17)18(19(14)23)20(15)24/h2-3,6-8,10,14-15H,4-5,9,11-12H2,1H3
InChIKeyIJRSVCFSBNVDIP-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.93
Rot. Bonds2

About 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one

7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one (PubChem CID 70364668) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one.

Molecular Properties

Compound Name7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one
PubChem CID70364668
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one
SMILESCc1nccn1CC1CC2CCCn3c2c(c2ccccc23)C1=O
InChIInChI=1S/C20H21N3O/c1-13-21-8-10-22(13)12-15-11-14-5-4-9-23-17-7-3-2-6-16(17)18(19(14)23)20(15)24/h2-3,6-8,10,14-15H,4-5,9,11-12H2,1H3
InChIKeyIJRSVCFSBNVDIP-UHFFFAOYSA-N
XLogP3.93
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one;hydrochloride
CID 71751335
1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 173125173
but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70081336
2-[(2-methylimidazol-1-yl)methyl]-3,4-dihydro-2H-dibenzofuran-1-one
CID 23043791
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 68985032
(E)-N-methoxy-5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-imine
CID 143388427
1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
CID 174797533

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one?
The IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one (CID 70364668) is 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one.
What is the SMILES notation for 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one?
The canonical SMILES for 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one is Cc1nccn1CC1CC2CCCn3c2c(c2ccccc23)C1=O.
What is the InChIKey of 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one?
The InChIKey is IJRSVCFSBNVDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-21-8-10-22(13)12-15-11-14-5-4-9-23-17-7-3-2-6-16(17)18(19(14)23)20(15)24/h2-3,6-8,10,14-15H,4-5,9,11-12H2,1H3.
What are the key properties of 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one?
7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one has a molecular weight of 319.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one is sourced from PubChem (CID 70364668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).