9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C26H26F3N5O2 — CID 59375615

IUPAC9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccc(N4CCOCC4)nc3)ccc12)C(F)(F)F
InChIInChI=1S/C26H26F3N5O2/c1-15(2)23(26(27,28)29)33-24-18-5-3-16(13-19(18)22-20(32-24)7-8-30-25(22)35)17-4-6-21(31-14-17)34-9-11-36-12-10-34/h3-8,13-15,23H,9-12H2,1-2H3,(H,30,35)(H,32,33)/t23-/m1/s1
InChIKeyAVYWXMMJCMLDGK-HSZRJFAPSA-N
MW497.52 g/mol
LogP4.97
Rot. Bonds5

About 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375615) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375615
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccc(N4CCOCC4)nc3)ccc12)C(F)(F)F
InChIInChI=1S/C26H26F3N5O2/c1-15(2)23(26(27,28)29)33-24-18-5-3-16(13-19(18)22-20(32-24)7-8-30-25(22)35)17-4-6-21(31-14-17)34-9-11-36-12-10-34/h3-8,13-15,23H,9-12H2,1-2H3,(H,30,35)(H,32,33)/t23-/m1/s1
InChIKeyAVYWXMMJCMLDGK-HSZRJFAPSA-N
XLogP4.97
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375615) is 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(-c3ccc(N4CCOCC4)nc3)ccc12)C(F)(F)F.
What is the InChIKey of 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is AVYWXMMJCMLDGK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-15(2)23(26(27,28)29)33-24-18-5-3-16(13-19(18)22-20(32-24)7-8-30-25(22)35)17-4-6-21(31-14-17)34-9-11-36-12-10-34/h3-8,13-15,23H,9-12H2,1-2H3,(H,30,35)(H,32,33)/t23-/m1/s1.
What are the key properties of 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 497.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-morpholin-4-yl-3-pyridinyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).