1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone

C18H22N2O — CID 10636645

IUPAC1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]3C(=Cc4cccc1c42)[C@@H](C)CN3C
InChIInChI=1S/C18H22N2O/c1-11-9-19(3)17-8-14-10-20(12(2)21)16-6-4-5-13(18(14)16)7-15(11)17/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14+,17+/m0/s1
InChIKeyJDSYGKPMXZYAPQ-FABXCBLPSA-N
MW282.39 g/mol
LogP2.87
Rot. Bonds

About 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone

1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone (PubChem CID 10636645) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone
PubChem CID10636645
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone
SMILESCC(=O)N1C[C@H]2C[C@@H]3C(=Cc4cccc1c42)[C@@H](C)CN3C
InChIInChI=1S/C18H22N2O/c1-11-9-19(3)17-8-14-10-20(12(2)21)16-6-4-5-13(18(14)16)7-15(11)17/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14+,17+/m0/s1
InChIKeyJDSYGKPMXZYAPQ-FABXCBLPSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone with MolForge

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Related Compounds

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2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
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phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 14832039
1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone?
The IUPAC name of 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone (CID 10636645) is 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone.
What is the SMILES notation for 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone?
The canonical SMILES for 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone is CC(=O)N1C[C@H]2C[C@@H]3C(=Cc4cccc1c42)[C@@H](C)CN3C.
What is the InChIKey of 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone?
The InChIKey is JDSYGKPMXZYAPQ-FABXCBLPSA-N. The full InChI is InChI=1S/C18H22N2O/c1-11-9-19(3)17-8-14-10-20(12(2)21)16-6-4-5-13(18(14)16)7-15(11)17/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14+,17+/m0/s1.
What are the key properties of 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone?
1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone has a molecular weight of 282.39 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7R,9S)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,12,14-tetraen-11-yl]ethanone is sourced from PubChem (CID 10636645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).