5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C27H29FN4O3 — CID 6326394

IUPAC5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C27H29FN4O3/c28-22-13-11-20(15-21(22)26(29)31-35)17-32-24(16-19-9-5-2-6-10-19)25(33)23(30-27(32)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,33,35H,12,14,16-17H2,(H2,29,31)(H,30,34)/t23-,24-,25-/m1/s1
InChIKeyCQSGSDFMSJPVGT-UBFVSLLYSA-N
MW476.55 g/mol
LogP3.42
Rot. Bonds8

About 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 6326394) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID6326394
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F
InChIInChI=1S/C27H29FN4O3/c28-22-13-11-20(15-21(22)26(29)31-35)17-32-24(16-19-9-5-2-6-10-19)25(33)23(30-27(32)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,33,35H,12,14,16-17H2,(H2,29,31)(H,30,34)/t23-,24-,25-/m1/s1
InChIKeyCQSGSDFMSJPVGT-UBFVSLLYSA-N
XLogP3.42
TPSA111.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide with MolForge

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Related Compounds

3-[[(4R,5R,6R)-3-[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]-N'-hydroxy-benzamidine
CID 5327564
Tetrahydropyrimidinone derivative
CID 5327544
Tetrahydropyrimidinone deriv. 61
CID 5327546
Tetrahydropyrimidinone deriv. 62
CID 5327547
Tetrahydropyrimidinone deriv. 63
CID 5327548
Tetrahydropyrimidinone deriv. 83
CID 5327559
Tetrahydropyrimidinone deriv. 43
CID 5327563
3-[[(4R,5R,6R)-6-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5-hydroxy-3-[[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 6326390
5-[[(4R,5R,6R)-4-benzyl-3-[[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 44385554
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 468423
3-{[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl}benzonitrile
CID 471220
5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-phenethyl-hexahydropyrimidin-1-yl]methyl]-2-fluoro-benzonitrile
CID 471221

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 6326394) is 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F.
What is the InChIKey of 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is CQSGSDFMSJPVGT-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c28-22-13-11-20(15-21(22)26(29)31-35)17-32-24(16-19-9-5-2-6-10-19)25(33)23(30-27(32)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,33,35H,12,14,16-17H2,(H2,29,31)(H,30,34)/t23-,24-,25-/m1/s1.
What are the key properties of 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 476.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 6326394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).