(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C19H14F2N4O2 — CID 123570211

IUPAC(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(/N=c1\ccccn1O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C19H14F2N4O2/c20-11-4-5-15(14(21)9-11)25-18-12-7-10(12)8-13(18)17(23-25)19(26)22-16-3-1-2-6-24(16)27/h1-6,9-10,12,27H,7-8H2/b22-16+/t10-,12-/m0/s1
InChIKeyMYTDPEQEZFTPGA-ZGBBBNJBSA-N
MW368.34 g/mol
LogP2.59
Rot. Bonds2

About (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123570211) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123570211
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(/N=c1\ccccn1O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C19H14F2N4O2/c20-11-4-5-15(14(21)9-11)25-18-12-7-10(12)8-13(18)17(23-25)19(26)22-16-3-1-2-6-24(16)27/h1-6,9-10,12,27H,7-8H2/b22-16+/t10-,12-/m0/s1
InChIKeyMYTDPEQEZFTPGA-ZGBBBNJBSA-N
XLogP2.59
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123570211) is (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(/N=c1\ccccn1O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is MYTDPEQEZFTPGA-ZGBBBNJBSA-N. The full InChI is InChI=1S/C19H14F2N4O2/c20-11-4-5-15(14(21)9-11)25-18-12-7-10(12)8-13(18)17(23-25)19(26)22-16-3-1-2-6-24(16)27/h1-6,9-10,12,27H,7-8H2/b22-16+/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 368.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(2,4-difluorophenyl)-N-(1-hydroxy-2-pyridinylidene)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123570211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).