9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one

C21H29N5O2 — CID 135118354

IUPAC9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one
SMILESCN1CC2CCCN(Cc3ccc(cc3)OCc3cn(nn3)CCCC1=O)C2
InChIInChI=1S/C21H29N5O2/c1-24-12-18-4-2-10-25(14-18)13-17-6-8-20(9-7-17)28-16-19-15-26(23-22-19)11-3-5-21(24)27/h6-9,15,18H,2-5,10-14,16H2,1H3
InChIKeyGBAUQINLEXKZJO-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.32
Rot. Bonds

About 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one

9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one (PubChem CID 135118354) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one.

Molecular Properties

Compound Name9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one
PubChem CID135118354
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one
SMILESCN1CC2CCCN(Cc3ccc(cc3)OCc3cn(nn3)CCCC1=O)C2
InChIInChI=1S/C21H29N5O2/c1-24-12-18-4-2-10-25(14-18)13-17-6-8-20(9-7-17)28-16-19-15-26(23-22-19)11-3-5-21(24)27/h6-9,15,18H,2-5,10-14,16H2,1H3
InChIKeyGBAUQINLEXKZJO-UHFFFAOYSA-N
XLogP2.32
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one?
The IUPAC name of 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one (CID 135118354) is 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one.
What is the SMILES notation for 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one?
The canonical SMILES for 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one is CN1CC2CCCN(Cc3ccc(cc3)OCc3cn(nn3)CCCC1=O)C2.
What is the InChIKey of 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one?
The InChIKey is GBAUQINLEXKZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-24-12-18-4-2-10-25(14-18)13-17-6-8-20(9-7-17)28-16-19-15-26(23-22-19)11-3-5-21(24)27/h6-9,15,18H,2-5,10-14,16H2,1H3.
What are the key properties of 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one?
9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one has a molecular weight of 383.50 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one is sourced from PubChem (CID 135118354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).