1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one

C23H22BrFN4O2 — CID 123804853

IUPAC1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one
SMILESO=C1C(C2CC2)Cc2ccncc2N1Cc1nc(OCCCF)c2cc(Br)ccc2n1
InChIInChI=1S/C23H22BrFN4O2/c24-16-4-5-19-18(11-16)22(31-9-1-7-25)28-21(27-19)13-29-20-12-26-8-6-15(20)10-17(23(29)30)14-2-3-14/h4-6,8,11-12,14,17H,1-3,7,9-10,13H2
InChIKeyBLGNEHIZKCHYLK-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.64
Rot. Bonds7

About 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one

1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one (PubChem CID 123804853) has the molecular formula C23H22BrFN4O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one
PubChem CID123804853
Molecular FormulaC23H22BrFN4O2
Molecular Weight485.36 g/mol
Exact Mass484.09
IUPAC Name1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one
SMILESO=C1C(C2CC2)Cc2ccncc2N1Cc1nc(OCCCF)c2cc(Br)ccc2n1
InChIInChI=1S/C23H22BrFN4O2/c24-16-4-5-19-18(11-16)22(31-9-1-7-25)28-21(27-19)13-29-20-12-26-8-6-15(20)10-17(23(29)30)14-2-3-14/h4-6,8,11-12,14,17H,1-3,7,9-10,13H2
InChIKeyBLGNEHIZKCHYLK-UHFFFAOYSA-N
XLogP4.64
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one?
The IUPAC name of 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one (CID 123804853) is 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one.
What is the SMILES notation for 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one?
The canonical SMILES for 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one is O=C1C(C2CC2)Cc2ccncc2N1Cc1nc(OCCCF)c2cc(Br)ccc2n1.
What is the InChIKey of 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one?
The InChIKey is BLGNEHIZKCHYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O2/c24-16-4-5-19-18(11-16)22(31-9-1-7-25)28-21(27-19)13-29-20-12-26-8-6-15(20)10-17(23(29)30)14-2-3-14/h4-6,8,11-12,14,17H,1-3,7,9-10,13H2.
What are the key properties of 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one?
1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one has a molecular weight of 485.36 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-bromo-4-(3-fluoropropoxy)quinazolin-2-yl]methyl]-3-cyclopropyl-3,4-dihydro-1,7-naphthyridin-2-one is sourced from PubChem (CID 123804853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).