4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C19H16N4O3 — CID 11336987

IUPAC4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1
InChIInChI=1S/C19H16N4O3/c24-16-10-23(7-6-20-16)9-11-4-5-14-13(8-11)18-17-12(19(25)22-21-18)2-1-3-15(17)26-14/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25)
InChIKeyKKKFZDCXTYFTCF-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.63
Rot. Bonds2

About 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 11336987) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID11336987
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESO=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1
InChIInChI=1S/C19H16N4O3/c24-16-10-23(7-6-20-16)9-11-4-5-14-13(8-11)18-17-12(19(25)22-21-18)2-1-3-15(17)26-14/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25)
InChIKeyKKKFZDCXTYFTCF-UHFFFAOYSA-N
XLogP1.63
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 11336987) is 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is O=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1.
What is the InChIKey of 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is KKKFZDCXTYFTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-16-10-23(7-6-20-16)9-11-4-5-14-13(8-11)18-17-12(19(25)22-21-18)2-1-3-15(17)26-14/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25).
What are the key properties of 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 348.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxopiperazin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 11336987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).