N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide

C23H24ClN3O6 — CID 55460415

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)Nc3cc4c(cc3Cl)OCCCO4)c(=O)c2cc1OC
InChIInChI=1S/C23H24ClN3O6/c1-30-18-9-14-16(11-19(18)31-2)25-13-27(23(14)29)6-3-5-22(28)26-17-12-21-20(10-15(17)24)32-7-4-8-33-21/h9-13H,3-8H2,1-2H3,(H,26,28)
InChIKeyJNDSJGKQYHWKCS-UHFFFAOYSA-N
MW473.91 g/mol
LogP3.65
Rot. Bonds7

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide (PubChem CID 55460415) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
PubChem CID55460415
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)Nc3cc4c(cc3Cl)OCCCO4)c(=O)c2cc1OC
InChIInChI=1S/C23H24ClN3O6/c1-30-18-9-14-16(11-19(18)31-2)25-13-27(23(14)29)6-3-5-22(28)26-17-12-21-20(10-15(17)24)32-7-4-8-33-21/h9-13H,3-8H2,1-2H3,(H,26,28)
InChIKeyJNDSJGKQYHWKCS-UHFFFAOYSA-N
XLogP3.65
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 167871152
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55515079
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
CID 46519363
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1H-indazol-7-yl)butanamide
CID 55547797
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[3-[(2-methoxyacetyl)amino]phenyl]butanamide
CID 55566505
N-(4-acetyl-1,3-thiazol-2-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55456466
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
N-[6-(diethylamino)-3-pyridinyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55784153
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 55455013
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-piperidin-3-ylbutanamide
CID 119427582

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide (CID 55460415) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide is COc1cc2ncn(CCCC(=O)Nc3cc4c(cc3Cl)OCCCO4)c(=O)c2cc1OC.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The InChIKey is JNDSJGKQYHWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-30-18-9-14-16(11-19(18)31-2)25-13-27(23(14)29)6-3-5-22(28)26-17-12-21-20(10-15(17)24)32-7-4-8-33-21/h9-13H,3-8H2,1-2H3,(H,26,28).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide has a molecular weight of 473.91 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide is sourced from PubChem (CID 55460415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).