14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C28H24N4O3 — CID 71705079

IUPAC14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(c1)oc1c(-c3cccc4cccnc34)c3c(=O)[nH]n(C4CCCCCC4)c3[nH]c12
InChIInChI=1S/C28H24N4O3/c33-18-12-13-19-21(15-18)35-26-22(20-11-5-7-16-8-6-14-29-24(16)20)23-27(30-25(19)26)32(31-28(23)34)17-9-3-1-2-4-10-17/h5-8,11-15,17,30H,1-4,9-10H2,(H,31,34)
InChIKeyGMCWCVSDEDPSCV-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.03
Rot. Bonds2

About 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71705079) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71705079
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(c1)oc1c(-c3cccc4cccnc34)c3c(=O)[nH]n(C4CCCCCC4)c3[nH]c12
InChIInChI=1S/C28H24N4O3/c33-18-12-13-19-21(15-18)35-26-22(20-11-5-7-16-8-6-14-29-24(16)20)23-27(30-25(19)26)32(31-28(23)34)17-9-3-1-2-4-10-17/h5-8,11-15,17,30H,1-4,9-10H2,(H,31,34)
InChIKeyGMCWCVSDEDPSCV-UHFFFAOYSA-N
XLogP6.03
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Related Compounds

1-isopropyl-4-(quinolin-8-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridine-3,6(2H,7H)-dione
CID 53368930
7-hydroxy-1-isopropyl-6-methyl-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71700448
1-cyclopentyl-7-hydroxy-4-(quinolin-8-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71701391
1-cyclopentyl-7-hydroxy-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71703898
1-cyclopentyl-7-hydroxy-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71703929
1-cyclohexyl-7-hydroxy-6-methyl-4-(quinolin-8-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71705460
1-cyclohexyl-7-hydroxy-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71706484
1-cycloheptyl-6,7-dihydroxy-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71708770
1-cyclopentyl-7-hydroxy-6-methyl-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71708970
1-cyclohexyl-7-hydroxy-6-methyl-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71709436
1-cyclooctyl-7-hydroxy-6-methyl-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71709620
1-cycloheptyl-7-hydroxy-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71709974

Frequently Asked Questions

What is the IUPAC name of 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71705079) is 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is O=c1ccc2c(c1)oc1c(-c3cccc4cccnc34)c3c(=O)[nH]n(C4CCCCCC4)c3[nH]c12.
What is the InChIKey of 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is GMCWCVSDEDPSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c33-18-12-13-19-21(15-18)35-26-22(20-11-5-7-16-8-6-14-29-24(16)20)23-27(30-25(19)26)32(31-28(23)34)17-9-3-1-2-4-10-17/h5-8,11-15,17,30H,1-4,9-10H2,(H,31,34).
What are the key properties of 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 464.53 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cycloheptyl-10-quinolin-8-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71705079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).