N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide

C18H19N3O5 — CID 58940273

IUPACN-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@H]2CC=C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C18H19N3O5/c22-11-14-13(23)7-4-8-16(26-14)21-10-9-15(20-18(21)25)19-17(24)12-5-2-1-3-6-12/h1-7,9-10,13-14,16,22-23H,8,11H2,(H,19,20,24,25)/t13-,14+,16+/m0/s1
InChIKeyDGDPQJXCMFAKIL-SQWLQELKSA-N
MW357.37 g/mol
LogP0.69
Rot. Bonds4

About N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 58940273) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID58940273
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@H]2CC=C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C18H19N3O5/c22-11-14-13(23)7-4-8-16(26-14)21-10-9-15(20-18(21)25)19-17(24)12-5-2-1-3-6-12/h1-7,9-10,13-14,16,22-23H,8,11H2,(H,19,20,24,25)/t13-,14+,16+/m0/s1
InChIKeyDGDPQJXCMFAKIL-SQWLQELKSA-N
XLogP0.69
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-4-carboxamide
CID 10958519
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 58940273) is N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn([C@H]2CC=C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1.
What is the InChIKey of N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is DGDPQJXCMFAKIL-SQWLQELKSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-11-14-13(23)7-4-8-16(26-14)21-10-9-15(20-18(21)25)19-17(24)12-5-2-1-3-6-12/h1-7,9-10,13-14,16,22-23H,8,11H2,(H,19,20,24,25)/t13-,14+,16+/m0/s1.
What are the key properties of N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 357.37 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,3,6,7-tetrahydrooxepin-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 58940273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).