N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

C19H20ClN5O3 — CID 20873226

IUPACN-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O
InChIInChI=1S/C19H20ClN5O3/c1-28-14-7-6-12(20)9-13(14)22-16(26)10-24-11-21-18-17(19(24)27)23-15-5-3-2-4-8-25(15)18/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,26)
InChIKeySRSOIBYQKVCYBD-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.62
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (PubChem CID 20873226) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
PubChem CID20873226
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O
InChIInChI=1S/C19H20ClN5O3/c1-28-14-7-6-12(20)9-13(14)22-16(26)10-24-11-21-18-17(19(24)27)23-15-5-3-2-4-8-25(15)18/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,26)
InChIKeySRSOIBYQKVCYBD-UHFFFAOYSA-N
XLogP2.62
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785080
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 45030171
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
N-(5-chloro-2-methoxyphenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 75466080
N-(5-chloro-2-methoxyphenyl)-2-(6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430077
N-(furan-2-ylmethyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
CID 45106625
N-(5-chloro-2-methoxyphenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693333
N-(5-chloro-2-methoxyphenyl)-2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetamide
CID 2224202
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520744
N-(2,5-dimethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
CID 91908717
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide (CID 20873226) is N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
The InChIKey is SRSOIBYQKVCYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-28-14-7-6-12(20)9-13(14)22-16(26)10-24-11-21-18-17(19(24)27)23-15-5-3-2-4-8-25(15)18/h6-7,9,11H,2-5,8,10H2,1H3,(H,22,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide?
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide has a molecular weight of 401.85 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide is sourced from PubChem (CID 20873226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).