7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C25H30N6O2 — CID 56598477

IUPAC7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4ncnc5ccccc45)CC3)nc2N1
InChIInChI=1S/C25H30N6O2/c32-22-10-8-19-9-11-23(29-24(19)28-22)33-17-4-3-12-30-13-5-14-31(16-15-30)25-20-6-1-2-7-21(20)26-18-27-25/h1-2,6-7,9,11,18H,3-5,8,10,12-17H2,(H,28,29,32)
InChIKeyVJXCDVNVMXWJDN-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.28
Rot. Bonds7

About 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 56598477) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID56598477
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4ncnc5ccccc45)CC3)nc2N1
InChIInChI=1S/C25H30N6O2/c32-22-10-8-19-9-11-23(29-24(19)28-22)33-17-4-3-12-30-13-5-14-31(16-15-30)25-20-6-1-2-7-21(20)26-18-27-25/h1-2,6-7,9,11,18H,3-5,8,10,12-17H2,(H,28,29,32)
InChIKeyVJXCDVNVMXWJDN-UHFFFAOYSA-N
XLogP3.28
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 56598477) is 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2ccc(OCCCCN3CCCN(c4ncnc5ccccc45)CC3)nc2N1.
What is the InChIKey of 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is VJXCDVNVMXWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c32-22-10-8-19-9-11-23(29-24(19)28-22)33-17-4-3-12-30-13-5-14-31(16-15-30)25-20-6-1-2-7-21(20)26-18-27-25/h1-2,6-7,9,11,18H,3-5,8,10,12-17H2,(H,28,29,32).
What are the key properties of 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 446.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 56598477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).