ethane;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

C21H22N4O3 — CID 143265670

IUPACethane;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
SMILESCC.O=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1
InChIInChI=1S/C19H16N4O3.C2H6/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;1-2/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25);1-2H3
InChIKeyNILRSFRMWBEVSF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.65
Rot. Bonds2

About ethane;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

ethane;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 143265670) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID143265670
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethane;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
SMILESCC.O=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1
InChIInChI=1S/C19H16N4O3.C2H6/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;1-2/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25);1-2H3
InChIKeyNILRSFRMWBEVSF-UHFFFAOYSA-N
XLogP2.65
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;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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Related Compounds

E-7016
CID 11660296
10-((4-oxopiperidin-1-yl)methyl)chromeno[4,3,2-de]phthalazin-3(2H)-one
CID 11681770
Gpi-15427
CID 11739525
4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
CID 132471729
N-[[2-methoxy-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]cyclohexanecarboxamide
CID 1502193
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
4-[[4-(2-Methoxyethyl)piperazin-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 11338344
4-[(4-Propan-2-ylpiperazin-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 11349384
10-[[Ethyl(2-hydroxyethyl)amino]methyl][1]benzopyrano[4,3,2-de]phthalazin-3(2H)-one
CID 11515563
4-[(3-Hydroxypiperidin-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 11523134
4-[(3-Hydroxypyrrolidin-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 11544555
4-[(2-Morpholin-4-ylethylamino)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 11595995

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 143265670) is ethane;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 ethane;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 ethane;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 CC.O=C1CN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CCN1.
What is the InChIKey of ethane;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 NILRSFRMWBEVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3.C2H6/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;1-2/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25);1-2H3.
What are the key properties of ethane;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?
ethane;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 378.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 143265670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).