6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C29H30FN5O2 — CID 174626730

IUPAC6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILES[H]/N=C(\c1cc2c(c(Nc3ccc(N4CCOCC4)cc3)n1)C(C=O)NC=C2)C(CC)c1cccc(F)c1
InChIInChI=1S/C29H30FN5O2/c1-2-24(19-4-3-5-21(30)16-19)28(31)25-17-20-10-11-32-26(18-36)27(20)29(34-25)33-22-6-8-23(9-7-22)35-12-14-37-15-13-35/h3-11,16-18,24,26,31-32H,2,12-15H2,1H3,(H,33,34)/b31-28-
InChIKeyPCVJRXKOIMDBBB-PNOGMODKSA-N
MW499.59 g/mol
LogP5.18
Rot. Bonds8

About 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 174626730) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID174626730
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILES[H]/N=C(\c1cc2c(c(Nc3ccc(N4CCOCC4)cc3)n1)C(C=O)NC=C2)C(CC)c1cccc(F)c1
InChIInChI=1S/C29H30FN5O2/c1-2-24(19-4-3-5-21(30)16-19)28(31)25-17-20-10-11-32-26(18-36)27(20)29(34-25)33-22-6-8-23(9-7-22)35-12-14-37-15-13-35/h3-11,16-18,24,26,31-32H,2,12-15H2,1H3,(H,33,34)/b31-28-
InChIKeyPCVJRXKOIMDBBB-PNOGMODKSA-N
XLogP5.18
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 174626730) is 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is [H]/N=C(\c1cc2c(c(Nc3ccc(N4CCOCC4)cc3)n1)C(C=O)NC=C2)C(CC)c1cccc(F)c1.
What is the InChIKey of 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is PCVJRXKOIMDBBB-PNOGMODKSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-2-24(19-4-3-5-21(30)16-19)28(31)25-17-20-10-11-32-26(18-36)27(20)29(34-25)33-22-6-8-23(9-7-22)35-12-14-37-15-13-35/h3-11,16-18,24,26,31-32H,2,12-15H2,1H3,(H,33,34)/b31-28-.
What are the key properties of 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 499.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)butanimidoyl]-8-(4-morpholin-4-ylanilino)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 174626730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).