6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C24H24FN3O3 — CID 71262390

IUPAC6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cccc(F)c1C1=CCCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C24H24FN3O3/c1-31-20-6-2-5-19(25)23(20)17-4-3-12-28(13-11-17)22(30)10-7-16-14-18-8-9-21(29)27-24(18)26-15-16/h2,4-7,10,14-15H,3,8-9,11-13H2,1H3,(H,26,27,29)/b10-7+
InChIKeyFHNJAAWBPQGKIE-JXMROGBWSA-N
MW421.47 g/mol
LogP3.83
Rot. Bonds4

About 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71262390) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71262390
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cccc(F)c1C1=CCCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C24H24FN3O3/c1-31-20-6-2-5-19(25)23(20)17-4-3-12-28(13-11-17)22(30)10-7-16-14-18-8-9-21(29)27-24(18)26-15-16/h2,4-7,10,14-15H,3,8-9,11-13H2,1H3,(H,26,27,29)/b10-7+
InChIKeyFHNJAAWBPQGKIE-JXMROGBWSA-N
XLogP3.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71262390) is 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COc1cccc(F)c1C1=CCCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CC1.
What is the InChIKey of 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is FHNJAAWBPQGKIE-JXMROGBWSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-31-20-6-2-5-19(25)23(20)17-4-3-12-28(13-11-17)22(30)10-7-16-14-18-8-9-21(29)27-24(18)26-15-16/h2,4-7,10,14-15H,3,8-9,11-13H2,1H3,(H,26,27,29)/b10-7+.
What are the key properties of 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 421.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(2-fluoro-6-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71262390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).