11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C23H23N5O3S — CID 66502010

IUPAC11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(SCc4ccc5c(c4)OCCCO5)nn3c2ccn1C1CCCC1
InChIInChI=1S/C23H23N5O3S/c29-21-17-13-24-22-25-23(26-28(22)18(17)8-9-27(21)16-4-1-2-5-16)32-14-15-6-7-19-20(12-15)31-11-3-10-30-19/h6-9,12-13,16H,1-5,10-11,14H2
InChIKeyPPMFQNIQQZWGBM-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.01
Rot. Bonds4

About 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66502010) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66502010
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(SCc4ccc5c(c4)OCCCO5)nn3c2ccn1C1CCCC1
InChIInChI=1S/C23H23N5O3S/c29-21-17-13-24-22-25-23(26-28(22)18(17)8-9-27(21)16-4-1-2-5-16)32-14-15-6-7-19-20(12-15)31-11-3-10-30-19/h6-9,12-13,16H,1-5,10-11,14H2
InChIKeyPPMFQNIQQZWGBM-UHFFFAOYSA-N
XLogP4.01
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

11-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508886
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-11-(3-methoxypropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502066
11-[(2-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502042
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501894
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylpropanamide
CID 66508598
4,11-dicyclohexyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504525
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylcyclohexyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508948
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66501542
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501909
11-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502011

Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66502010) is 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(SCc4ccc5c(c4)OCCCO5)nn3c2ccn1C1CCCC1.
What is the InChIKey of 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is PPMFQNIQQZWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-21-17-13-24-22-25-23(26-28(22)18(17)8-9-27(21)16-4-1-2-5-16)32-14-15-6-7-19-20(12-15)31-11-3-10-30-19/h6-9,12-13,16H,1-5,10-11,14H2.
What are the key properties of 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 449.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66502010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).