(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one

C17H21NO — CID 58433015

IUPAC(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
SMILESCC1=CC2CC3=C(C=CC(=O)C3)[C@]3(C1)NCCC[C@@H]23
InChIInChI=1S/C17H21NO/c1-11-7-12-8-13-9-14(19)4-5-16(13)17(10-11)15(12)3-2-6-18-17/h4-5,7,12,15,18H,2-3,6,8-10H2,1H3/t12?,15-,17+/m0/s1
InChIKeyACZKPUGTOQJNQC-BRCNOLGNSA-N
MW255.36 g/mol
LogP2.92
Rot. Bonds

About (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one

(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one (PubChem CID 58433015) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one.

Molecular Properties

Compound Name(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
PubChem CID58433015
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
SMILESCC1=CC2CC3=C(C=CC(=O)C3)[C@]3(C1)NCCC[C@@H]23
InChIInChI=1S/C17H21NO/c1-11-7-12-8-13-9-14(19)4-5-16(13)17(10-11)15(12)3-2-6-18-17/h4-5,7,12,15,18H,2-3,6,8-10H2,1H3/t12?,15-,17+/m0/s1
InChIKeyACZKPUGTOQJNQC-BRCNOLGNSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one?
The IUPAC name of (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one (CID 58433015) is (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one.
What is the SMILES notation for (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one?
The canonical SMILES for (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one is CC1=CC2CC3=C(C=CC(=O)C3)[C@]3(C1)NCCC[C@@H]23.
What is the InChIKey of (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one?
The InChIKey is ACZKPUGTOQJNQC-BRCNOLGNSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-7-12-8-13-9-14(19)4-5-16(13)17(10-11)15(12)3-2-6-18-17/h4-5,7,12,15,18H,2-3,6,8-10H2,1H3/t12?,15-,17+/m0/s1.
What are the key properties of (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one?
(1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one has a molecular weight of 255.36 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-16-methyl-14-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one is sourced from PubChem (CID 58433015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).