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

C22H23N5O4S — CID 66502066

IUPAC4-(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
SMILESCOCCCn1ccc2c(cnc3nc(SCc4ccc5c(c4)OCCCO5)nn32)c1=O
InChIInChI=1S/C22H23N5O4S/c1-29-9-2-7-26-8-6-17-16(20(26)28)13-23-21-24-22(25-27(17)21)32-14-15-4-5-18-19(12-15)31-11-3-10-30-18/h4-6,8,12-13H,2-3,7,9-11,14H2,1H3
InChIKeyUAKHDQVVJNQLQD-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.93
Rot. Bonds7

About 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

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 (PubChem CID 66502066) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID66502066
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name4-(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
SMILESCOCCCn1ccc2c(cnc3nc(SCc4ccc5c(c4)OCCCO5)nn32)c1=O
InChIInChI=1S/C22H23N5O4S/c1-29-9-2-7-26-8-6-17-16(20(26)28)13-23-21-24-22(25-27(17)21)32-14-15-4-5-18-19(12-15)31-11-3-10-30-18/h4-6,8,12-13H,2-3,7,9-11,14H2,1H3
InChIKeyUAKHDQVVJNQLQD-UHFFFAOYSA-N
XLogP2.93
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 66508980
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
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-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
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508600
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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508694
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508704
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501632
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCn1ccc2c(cnc3nc(SCc4ccc5c(c4)OCCCO5)nn32)c1=O.
What is the InChIKey of 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?
The InChIKey is UAKHDQVVJNQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-29-9-2-7-26-8-6-17-16(20(26)28)13-23-21-24-22(25-27(17)21)32-14-15-4-5-18-19(12-15)31-11-3-10-30-18/h4-6,8,12-13H,2-3,7,9-11,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 453.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66502066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).