2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C17H19ClN4 — CID 117102250

IUPAC2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESClc1nc2c(c(N3CCCc4ccccc43)n1)CCNCC2
InChIInChI=1S/C17H19ClN4/c18-17-20-14-8-10-19-9-7-13(14)16(21-17)22-11-3-5-12-4-1-2-6-15(12)22/h1-2,4,6,19H,3,5,7-11H2
InChIKeyMFRAPTDQOLHXKS-UHFFFAOYSA-N
MW314.82 g/mol
LogP2.90
Rot. Bonds1

About 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 117102250) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID117102250
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESClc1nc2c(c(N3CCCc4ccccc43)n1)CCNCC2
InChIInChI=1S/C17H19ClN4/c18-17-20-14-8-10-19-9-7-13(14)16(21-17)22-11-3-5-12-4-1-2-6-15(12)22/h1-2,4,6,19H,3,5,7-11H2
InChIKeyMFRAPTDQOLHXKS-UHFFFAOYSA-N
XLogP2.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 117102250) is 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Clc1nc2c(c(N3CCCc4ccccc43)n1)CCNCC2.
What is the InChIKey of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is MFRAPTDQOLHXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c18-17-20-14-8-10-19-9-7-13(14)16(21-17)22-11-3-5-12-4-1-2-6-15(12)22/h1-2,4,6,19H,3,5,7-11H2.
What are the key properties of 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 314.82 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 117102250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).