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

C24H26N4O5S — CID 3552239

IUPACN-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H26N4O5S/c29-23(25-18-5-4-6-19(16-18)34(31,32)27-11-13-33-14-12-27)17-8-9-20-21(15-17)26-22-7-2-1-3-10-28(22)24(20)30/h4-6,8-9,15-16H,1-3,7,10-14H2,(H,25,29)
InChIKeyCDVYDPGRPQOOGO-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.40
Rot. Bonds4

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

N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 3552239) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID3552239
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H26N4O5S/c29-23(25-18-5-4-6-19(16-18)34(31,32)27-11-13-33-14-12-27)17-8-9-20-21(15-17)26-22-7-2-1-3-10-28(22)24(20)30/h4-6,8-9,15-16H,1-3,7,10-14H2,(H,25,29)
InChIKeyCDVYDPGRPQOOGO-UHFFFAOYSA-N
XLogP2.40
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 3552239) is N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is CDVYDPGRPQOOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c29-23(25-18-5-4-6-19(16-18)34(31,32)27-11-13-33-14-12-27)17-8-9-20-21(15-17)26-22-7-2-1-3-10-28(22)24(20)30/h4-6,8-9,15-16H,1-3,7,10-14H2,(H,25,29).
What are the key properties of N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 3552239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).