2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one

C17H20ClN3O4S — CID 2999926

IUPAC2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one
SMILESO=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2
InChIInChI=1S/C17H20ClN3O4S/c18-13-11-14-12(17(22)19-16-4-2-1-3-5-21(14)16)10-15(13)26(23,24)20-6-8-25-9-7-20/h10-11H,1-9H2
InChIKeySMWZKVFNEWRDME-UHFFFAOYSA-N
MW397.88 g/mol
LogP1.80
Rot. Bonds2

About 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one

2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one (PubChem CID 2999926) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one
PubChem CID2999926
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one
SMILESO=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2
InChIInChI=1S/C17H20ClN3O4S/c18-13-11-14-12(17(22)19-16-4-2-1-3-5-21(14)16)10-15(13)26(23,24)20-6-8-25-9-7-20/h10-11H,1-9H2
InChIKeySMWZKVFNEWRDME-UHFFFAOYSA-N
XLogP1.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dichloro-5-methylphenyl)sulfonylmorpholine
CID 775833
5-chloro-2,4-bis(morpholin-4-ylsulfonyl)aniline
CID 1161043
4-(3-chloroisoquinolin-5-yl)sulfonylmorpholine
CID 102039271
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 26291153
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
(2,5-dichloro-4-morpholin-4-ylsulfonylphenyl)methanol
CID 59093503
2,4-dichloro-5-morpholin-4-ylsulfonyl-N-propan-2-ylbenzamide
CID 2994997
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
4-[4,6,8-tris(morpholin-4-ylsulfonyl)dibenzofuran-2-yl]sulfonylmorpholine
CID 124779699
4-(3,5-dichloro-2-methoxyphenyl)sulfonylmorpholine
CID 110758541
propan-2-yl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 43004454

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
The IUPAC name of 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one (CID 2999926) is 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one.
What is the SMILES notation for 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
The canonical SMILES for 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one is O=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2.
What is the InChIKey of 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
The InChIKey is SMWZKVFNEWRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c18-13-11-14-12(17(22)19-16-4-2-1-3-5-21(14)16)10-15(13)26(23,24)20-6-8-25-9-7-20/h10-11H,1-9H2.
What are the key properties of 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one has a molecular weight of 397.88 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-morpholin-4-ylsulfonyl-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one is sourced from PubChem (CID 2999926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).