N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C19H16N6O4 — CID 66502132

IUPACN-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCCO5)ccc3n2n1
InChIInChI=1S/C19H16N6O4/c1-11-21-19-20-10-13-14(25(19)22-11)5-6-24(18(13)27)23-17(26)12-3-4-15-16(9-12)29-8-2-7-28-15/h3-6,9-10H,2,7-8H2,1H3,(H,23,26)
InChIKeySLUWVFDUXSNRKM-UHFFFAOYSA-N
MW392.38 g/mol
LogP1.29
Rot. Bonds2

About N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 66502132) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID66502132
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC NameN-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCCO5)ccc3n2n1
InChIInChI=1S/C19H16N6O4/c1-11-21-19-20-10-13-14(25(19)22-11)5-6-24(18(13)27)23-17(26)12-3-4-15-16(9-12)29-8-2-7-28-15/h3-6,9-10H,2,7-8H2,1H3,(H,23,26)
InChIKeySLUWVFDUXSNRKM-UHFFFAOYSA-N
XLogP1.29
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

N-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66502131
N-(4-methyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66501631
N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 66507306
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
N-(4-methyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66501703
N-[5-(4-fluorophenyl)-4-methyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 66501609
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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508570
N-(4-cyclohexyl-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 66504802
N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]pyridine-3-carboxamide
CID 16653997
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
N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide
CID 66504763

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 66502132) is N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCCO5)ccc3n2n1.
What is the InChIKey of N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is SLUWVFDUXSNRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-11-21-19-20-10-13-14(25(19)22-11)5-6-24(18(13)27)23-17(26)12-3-4-15-16(9-12)29-8-2-7-28-15/h3-6,9-10H,2,7-8H2,1H3,(H,23,26).
What are the key properties of N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 392.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 66502132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).