4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C14H17ClN2 — CID 18992973

IUPAC4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESCc1ccc2c(c1Cl)N=C1CCCCCN1C2
InChIInChI=1S/C14H17ClN2/c1-10-6-7-11-9-17-8-4-2-3-5-12(17)16-14(11)13(10)15/h6-7H,2-5,8-9H2,1H3
InChIKeyXNZNWEWELRKKMT-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.07
Rot. Bonds

About 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 18992973) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID18992973
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESCc1ccc2c(c1Cl)N=C1CCCCCN1C2
InChIInChI=1S/C14H17ClN2/c1-10-6-7-11-9-17-8-4-2-3-5-12(17)16-14(11)13(10)15/h6-7H,2-5,8-9H2,1H3
InChIKeyXNZNWEWELRKKMT-UHFFFAOYSA-N
XLogP4.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2,4-dimethyl-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992542
3,4-dibromo-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 54322248
6-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
CID 18992286
6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 10241903
1-chloro-2,3-dimethoxy-4-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992574
2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992668
1-chloro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992823
6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide
CID 140735901
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-6-ol
CID 130034310
1-[5-(chloromethyl)-2-methylphenyl]piperidine
CID 118084107
2,8-dihydro-1H-azeto[2,1-b]quinazoline
CID 15852512
1-fluoro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 18992973) is 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is Cc1ccc2c(c1Cl)N=C1CCCCCN1C2.
What is the InChIKey of 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is XNZNWEWELRKKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-10-6-7-11-9-17-8-4-2-3-5-12(17)16-14(11)13(10)15/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 248.76 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 18992973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).