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

C18H22N4O — CID 117101372

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(N2CCCc3ccccc32)nc2c1CCNCC2
InChIInChI=1S/C18H22N4O/c1-23-17-14-8-10-19-11-9-15(14)20-18(21-17)22-12-4-6-13-5-2-3-7-16(13)22/h2-3,5,7,19H,4,6,8-12H2,1H3
InChIKeyFSVDQZPLKORQOZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.26
Rot. Bonds2

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

2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 117101372) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID117101372
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(N2CCCc3ccccc32)nc2c1CCNCC2
InChIInChI=1S/C18H22N4O/c1-23-17-14-8-10-19-11-9-15(14)20-18(21-17)22-12-4-6-13-5-2-3-7-16(13)22/h2-3,5,7,19H,4,6,8-12H2,1H3
InChIKeyFSVDQZPLKORQOZ-UHFFFAOYSA-N
XLogP2.26
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 117101372) is 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is COc1nc(N2CCCc3ccccc32)nc2c1CCNCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is FSVDQZPLKORQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-23-17-14-8-10-19-11-9-15(14)20-18(21-17)22-12-4-6-13-5-2-3-7-16(13)22/h2-3,5,7,19H,4,6,8-12H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 310.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 117101372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).