1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one

C21H23N5O2 — CID 166631322

IUPAC1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H23N5O2/c1-3-20(27)25-9-5-11-28-18-7-4-6-16(12-18)14-24(2)19-8-10-26-21(23-19)17(15-25)13-22-26/h3-4,6-8,10,12-13H,1,5,9,11,14-15H2,2H3
InChIKeyDSCPZDGQSNJUDR-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.66
Rot. Bonds1

About 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one

1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one (PubChem CID 166631322) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one
PubChem CID166631322
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C21H23N5O2/c1-3-20(27)25-9-5-11-28-18-7-4-6-16(12-18)14-24(2)19-8-10-26-21(23-19)17(15-25)13-22-26/h3-4,6-8,10,12-13H,1,5,9,11,14-15H2,2H3
InChIKeyDSCPZDGQSNJUDR-UHFFFAOYSA-N
XLogP2.66
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one with MolForge

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Related Compounds

5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
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US10364238, Example 59
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(2R,15S)-19-fluoro-2,15-dimethyl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(21),4(22),5,7(11),9,17,19-heptaen-12-one
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(6R)-N-ethyl-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-17-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one (CID 166631322) is 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one is C=CC(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1.
What is the InChIKey of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one?
The InChIKey is DSCPZDGQSNJUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-20(27)25-9-5-11-28-18-7-4-6-16(12-18)14-24(2)19-8-10-26-21(23-19)17(15-25)13-22-26/h3-4,6-8,10,12-13H,1,5,9,11,14-15H2,2H3.
What are the key properties of 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one?
1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one has a molecular weight of 377.45 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one is sourced from PubChem (CID 166631322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).