2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C17H17N5O2 — CID 118256522

IUPAC2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCN1Cc2ccccc2OCCNC(=O)c2cnn3ccc1nc23
InChIInChI=1S/C17H17N5O2/c1-21-11-12-4-2-3-5-14(12)24-9-7-18-17(23)13-10-19-22-8-6-15(21)20-16(13)22/h2-6,8,10H,7,9,11H2,1H3,(H,18,23)
InChIKeyHQXVNKKSTUDRSP-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.49
Rot. Bonds

About 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 118256522) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID118256522
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESCN1Cc2ccccc2OCCNC(=O)c2cnn3ccc1nc23
InChIInChI=1S/C17H17N5O2/c1-21-11-12-4-2-3-5-14(12)24-9-7-18-17(23)13-10-19-22-8-6-15(21)20-16(13)22/h2-6,8,10H,7,9,11H2,1H3,(H,18,23)
InChIKeyHQXVNKKSTUDRSP-UHFFFAOYSA-N
XLogP1.49
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 118256522) is 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is CN1Cc2ccccc2OCCNC(=O)c2cnn3ccc1nc23.
What is the InChIKey of 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is HQXVNKKSTUDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-21-11-12-4-2-3-5-14(12)24-9-7-18-17(23)13-10-19-22-8-6-15(21)20-16(13)22/h2-6,8,10H,7,9,11H2,1H3,(H,18,23).
What are the key properties of 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 323.36 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 118256522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).