(5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide

C23H20FN5O5 — CID 54748808

IUPAC(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@H]1CN2C3=C(O1)C(=CN=C3C(=C(C2=O)C(=O)NCCC#N)O)CC4=CC=C(C=C4)F
InChIInChI=1S/C23H20FN5O5/c1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10,15,30H,2,8-9,11H2,1H3,(H,26,31)(H,27,32)/t15-/m1/s1
InChIKeyHNEQMSFFSBOATJ-OAHLLOKOSA-N
MW465.40 g/mol
LogP1.30
Rot. Bonds6

About (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide

(5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide (PubChem CID 54748808) has the molecular formula C23H20FN5O5 and a molecular weight of 465.40 g/mol. Its IUPAC name is (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
PubChem CID54748808
Molecular FormulaC23H20FN5O5
Molecular Weight465.40 g/mol
Exact Mass465.14
IUPAC Name(3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@H]1CN2C3=C(O1)C(=CN=C3C(=C(C2=O)C(=O)NCCC#N)O)CC4=CC=C(C=C4)F
InChIInChI=1S/C23H20FN5O5/c1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10,15,30H,2,8-9,11H2,1H3,(H,26,31)(H,27,32)/t15-/m1/s1
InChIKeyHNEQMSFFSBOATJ-OAHLLOKOSA-N
XLogP1.30
TPSA145.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity909

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide?
The IUPAC name of (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide (CID 54748808) is (3R)-11-N-(2-cyanoethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide?
The canonical SMILES for (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide is CNC(=O)[C@H]1CN2C3=C(O1)C(=CN=C3C(=C(C2=O)C(=O)NCCC#N)O)CC4=CC=C(C=C4)F.
What is the InChIKey of (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide?
The InChIKey is HNEQMSFFSBOATJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20FN5O5/c1-26-21(31)15-11-29-18-17(19(30)16(23(29)33)22(32)27-8-2-7-25)28-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10,15,30H,2,8-9,11H2,1H3,(H,26,31)(H,27,32)/t15-/m1/s1.
What are the key properties of (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide?
(5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide has a molecular weight of 465.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N9-(2-Cyanoethyl)-3-(4-fluorobenzyl)-10-hydroxy-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide is sourced from PubChem (CID 54748808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).