(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

C18H16FN3O3 — CID 2138732

IUPAC(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C18H16FN3O3/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(25)20-10)11-6-8-12(23)9-7-11/h2-9,15-16,23H,1H2,(H,21,24)(H2,20,22,25)/t15-,16+/m1/s1
InChIKeyVTWCWUHQVXPEPW-CVEARBPZSA-N
MW341.34 g/mol
LogP2.65
Rot. Bonds3

About (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2138732) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2138732
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C18H16FN3O3/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(25)20-10)11-6-8-12(23)9-7-11/h2-9,15-16,23H,1H2,(H,21,24)(H2,20,22,25)/t15-,16+/m1/s1
InChIKeyVTWCWUHQVXPEPW-CVEARBPZSA-N
XLogP2.65
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138719
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2196195
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2430107
(5R,6S)-N-(2-chlorophenyl)-4-methylidene-2-oxo-6-thiophen-3-yl-1,3-diazinane-5-carboxamide
CID 2423003
trans-(1R,2R)-1-N,2-N-bis(2-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 828858
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415115
(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121
(4R,5S)-4-[4-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2424674
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (CID 2138732) is (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)Nc1ccccc1F.
What is the InChIKey of (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is VTWCWUHQVXPEPW-CVEARBPZSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-10-15(17(24)21-14-5-3-2-4-13(14)19)16(22-18(25)20-10)11-6-8-12(23)9-7-11/h2-9,15-16,23H,1H2,(H,21,24)(H2,20,22,25)/t15-,16+/m1/s1.
What are the key properties of (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 341.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2138732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).