11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate

C19H17N2O3S- — CID 78432422

IUPAC11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate
SMILESO=C([O-])C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIInChI=1S/C19H18N2O3S/c22-16-14-15(20-18-21(16)10-13(25-18)17(23)24)12-6-2-1-5-11(12)9-19(14)7-3-4-8-19/h1-2,5-6,13H,3-4,7-10H2,(H,23,24)/p-1
InChIKeyYZNOCZYSARSFSL-UHFFFAOYSA-M
MW353.42 g/mol
LogP1.50
Rot. Bonds1

About 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate

11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate (PubChem CID 78432422) has the molecular formula C19H17N2O3S- and a molecular weight of 353.42 g/mol. Its IUPAC name is 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate.

Molecular Properties

Compound Name11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate
PubChem CID78432422
Molecular FormulaC19H17N2O3S-
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate
SMILESO=C([O-])C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1
InChIInChI=1S/C19H18N2O3S/c22-16-14-15(20-18-21(16)10-13(25-18)17(23)24)12-6-2-1-5-11(12)9-19(14)7-3-4-8-19/h1-2,5-6,13H,3-4,7-10H2,(H,23,24)/p-1
InChIKeyYZNOCZYSARSFSL-UHFFFAOYSA-M
XLogP1.50
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate with MolForge

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Related Compounds

(14R)-14-phenylspiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-11-one
CID 1346293
ethyl 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)acetate
CID 23762741
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 2862958
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one
CID 1385674
2-hydrazinyl-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 1359211
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
CID 126575010
2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 46871602
N'-(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)benzohydrazide
CID 135408350
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655

Frequently Asked Questions

What is the IUPAC name of 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
The IUPAC name of 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate (CID 78432422) is 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate.
What is the SMILES notation for 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
The canonical SMILES for 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate is O=C([O-])C1Cn2c(nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)S1.
What is the InChIKey of 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
The InChIKey is YZNOCZYSARSFSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O3S/c22-16-14-15(20-18-21(16)10-13(25-18)17(23)24)12-6-2-1-5-11(12)9-19(14)7-3-4-8-19/h1-2,5-6,13H,3-4,7-10H2,(H,23,24)/p-1.
What are the key properties of 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate?
11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxospiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-14-carboxylate is sourced from PubChem (CID 78432422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).