N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C23H23N3O4 — CID 4803899

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H23N3O4/c27-22(24-13-16-14-29-19-6-3-4-7-20(19)30-16)15-9-10-17-18(12-15)25-21-8-2-1-5-11-26(21)23(17)28/h3-4,6-7,9-10,12,16H,1-2,5,8,11,13-14H2,(H,24,27)
InChIKeyRVWWJNMWCCWTKN-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.69
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 4803899) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID4803899
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H23N3O4/c27-22(24-13-16-14-29-19-6-3-4-7-20(19)30-16)15-9-10-17-18(12-15)25-21-8-2-1-5-11-26(21)23(17)28/h3-4,6-7,9-10,12,16H,1-2,5,8,11,13-14H2,(H,24,27)
InChIKeyRVWWJNMWCCWTKN-UHFFFAOYSA-N
XLogP2.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 4803899) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(NCC1COc2ccccc2O1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is RVWWJNMWCCWTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(24-13-16-14-29-19-6-3-4-7-20(19)30-16)15-9-10-17-18(12-15)25-21-8-2-1-5-11-26(21)23(17)28/h3-4,6-7,9-10,12,16H,1-2,5,8,11,13-14H2,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 4803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).