1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone

C17H18N2O — CID 174243789

IUPAC1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone
SMILESCC(=O)[C@H]1C=C2c3cccc4ccn(c34)C[C@@H]2N(C)C1
InChIInChI=1S/C17H18N2O/c1-11(20)13-8-15-14-5-3-4-12-6-7-19(17(12)14)10-16(15)18(2)9-13/h3-8,13,16H,9-10H2,1-2H3/t13-,16-/m0/s1
InChIKeyBYJODFWLCCYNKK-BBRMVZONSA-N
MW266.34 g/mol
LogP2.56
Rot. Bonds1

About 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone

1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone (PubChem CID 174243789) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone
PubChem CID174243789
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone
SMILESCC(=O)[C@H]1C=C2c3cccc4ccn(c34)C[C@@H]2N(C)C1
InChIInChI=1S/C17H18N2O/c1-11(20)13-8-15-14-5-3-4-12-6-7-19(17(12)14)10-16(15)18(2)9-13/h3-8,13,16H,9-10H2,1-2H3/t13-,16-/m0/s1
InChIKeyBYJODFWLCCYNKK-BBRMVZONSA-N
XLogP2.56
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone with MolForge

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Related Compounds

6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone
CID 176977625
N,N-diethyl-6-propan-2-yl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 176977623
(4R,7S)-14-chloro-N,N-diethyl-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,10,12,14-pentaene-4-carboxamide
CID 176977727
(4R)-N,N-diethyl-6,11-dimethyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 176977745
(4R)-N,N-diethyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 171093489
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 13334345
(7S)-13-fluoro-4,6-dimethyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,10,12,14-pentaene
CID 176977522
(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 139604159
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
CID 23333323
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone?
The IUPAC name of 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone (CID 174243789) is 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone?
The canonical SMILES for 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone is CC(=O)[C@H]1C=C2c3cccc4ccn(c34)C[C@@H]2N(C)C1.
What is the InChIKey of 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone?
The InChIKey is BYJODFWLCCYNKK-BBRMVZONSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11(20)13-8-15-14-5-3-4-12-6-7-19(17(12)14)10-16(15)18(2)9-13/h3-8,13,16H,9-10H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone?
1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone is sourced from PubChem (CID 174243789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).