2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one

C18H21N7O — CID 177381412

IUPAC2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one
SMILESO=C1NCCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIInChI=1S/C18H21N7O/c26-17-14-11-15(25-24-14)22-16-12-7-3-4-8-13(12)21-18(23-16)20-10-6-2-1-5-9-19-17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,19,26)(H3,20,21,22,23,24,25)
InChIKeyASXYWQMMQXPULN-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.81
Rot. Bonds

About 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one

2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one (PubChem CID 177381412) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one.

Molecular Properties

Compound Name2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one
PubChem CID177381412
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one
SMILESO=C1NCCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIInChI=1S/C18H21N7O/c26-17-14-11-15(25-24-14)22-16-12-7-3-4-8-13(12)21-18(23-16)20-10-6-2-1-5-9-19-17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,19,26)(H3,20,21,22,23,24,25)
InChIKeyASXYWQMMQXPULN-UHFFFAOYSA-N
XLogP2.81
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one with MolForge

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Related Compounds

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CID 178087557
29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one
CID 155535492
3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
CID 58272049
(7S,10R)-23-fluoro-11-oxa-2,4,5,13,18,24-hexazatetracyclo[18.3.1.13,6.17,10]hexacosa-1(23),3,6(26),20(24),21-pentaene-12,19-dione
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(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine
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Frequently Asked Questions

What is the IUPAC name of 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one?
The IUPAC name of 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one (CID 177381412) is 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one.
What is the SMILES notation for 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one?
The canonical SMILES for 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one is O=C1NCCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2.
What is the InChIKey of 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one?
The InChIKey is ASXYWQMMQXPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c26-17-14-11-15(25-24-14)22-16-12-7-3-4-8-13(12)21-18(23-16)20-10-6-2-1-5-9-19-17/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,19,26)(H3,20,21,22,23,24,25).
What are the key properties of 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one?
2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one has a molecular weight of 351.41 g/mol, XLogP of 2.81, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8,15,17,24-heptazatetracyclo[14.7.1.13,6.018,23]pentacosa-1(24),3,6(25),16,18,20,22-heptaen-7-one is sourced from PubChem (CID 177381412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).