8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

C27H34FN5O — CID 154584550

IUPAC8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCCN(CC)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C27H34FN5O/c1-3-32(4-2)20-8-10-25(23(28)17-20)33-14-12-31(13-15-33)18-19-7-9-21-24(16-19)30-27(34)22-6-5-11-29-26(21)22/h7-10,16-17,22H,3-6,11-15,18H2,1-2H3,(H,30,34)
InChIKeyLHIIWTUNVLCDSW-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.15
Rot. Bonds6

About 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584550) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584550
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCCN(CC)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C27H34FN5O/c1-3-32(4-2)20-8-10-25(23(28)17-20)33-14-12-31(13-15-33)18-19-7-9-21-24(16-19)30-27(34)22-6-5-11-29-26(21)22/h7-10,16-17,22H,3-6,11-15,18H2,1-2H3,(H,30,34)
InChIKeyLHIIWTUNVLCDSW-UHFFFAOYSA-N
XLogP4.15
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584550) is 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is CCN(CC)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.
What is the InChIKey of 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is LHIIWTUNVLCDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-3-32(4-2)20-8-10-25(23(28)17-20)33-14-12-31(13-15-33)18-19-7-9-21-24(16-19)30-27(34)22-6-5-11-29-26(21)22/h7-10,16-17,22H,3-6,11-15,18H2,1-2H3,(H,30,34).
What are the key properties of 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 463.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-(diethylamino)-2-fluorophenyl]piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).