ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one

C25H19NO — CID 171101903

IUPACethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one
SMILESC=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.CC
InChIInChI=1S/C23H13NO.C2H6/c1-12-14-8-9-17-15-6-2-4-13-5-3-7-16(20(13)15)18-10-11-19(23(25)24-12)21(14)22(17)18;1-2/h2-11H,1H2,(H,24,25);1-2H3
InChIKeyLFRPYAGFHPFBIA-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.73
Rot. Bonds

About ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one

ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one (PubChem CID 171101903) has the molecular formula C25H19NO and a molecular weight of 349.43 g/mol. Its IUPAC name is ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one.

Molecular Properties

Compound Nameethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one
PubChem CID171101903
Molecular FormulaC25H19NO
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC Nameethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one
SMILESC=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.CC
InChIInChI=1S/C23H13NO.C2H6/c1-12-14-8-9-17-15-6-2-4-13-5-3-7-16(20(13)15)18-10-11-19(23(25)24-12)21(14)22(17)18;1-2/h2-11H,1H2,(H,24,25);1-2H3
InChIKeyLFRPYAGFHPFBIA-UHFFFAOYSA-N
XLogP5.73
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one?
The IUPAC name of ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one (CID 171101903) is ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one.
What is the SMILES notation for ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one?
The canonical SMILES for ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one is C=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.CC.
What is the InChIKey of ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one?
The InChIKey is LFRPYAGFHPFBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO.C2H6/c1-12-14-8-9-17-15-6-2-4-13-5-3-7-16(20(13)15)18-10-11-19(23(25)24-12)21(14)22(17)18;1-2/h2-11H,1H2,(H,24,25);1-2H3.
What are the key properties of ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one?
ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one has a molecular weight of 349.43 g/mol, XLogP of 5.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one is sourced from PubChem (CID 171101903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).