4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C21H26FN5O5 — CID 53299554

IUPAC4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](C(=O)N3CCCN(Cc4ccccc4F)CC3)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C21H26FN5O5/c22-14-5-2-1-4-13(14)12-25-7-3-8-26(11-10-25)19(30)18-16(28)17(29)20(32-18)27-9-6-15(23)24-21(27)31/h1-2,4-6,9,16-18,20,28-29H,3,7-8,10-12H2,(H2,23,24,31)/t16-,17+,18-,20+/m0/s1
InChIKeyGDORTWQUNCAWSI-HLNWXESRSA-N
MW447.47 g/mol
LogP-0.68
Rot. Bonds4

About 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 53299554) has the molecular formula C21H26FN5O5 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID53299554
Molecular FormulaC21H26FN5O5
Molecular Weight447.47 g/mol
Exact Mass447.19
IUPAC Name4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](C(=O)N3CCCN(Cc4ccccc4F)CC3)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C21H26FN5O5/c22-14-5-2-1-4-13(14)12-25-7-3-8-26(11-10-25)19(30)18-16(28)17(29)20(32-18)27-9-6-15(23)24-21(27)31/h1-2,4-6,9,16-18,20,28-29H,3,7-8,10-12H2,(H2,23,24,31)/t16-,17+,18-,20+/m0/s1
InChIKeyGDORTWQUNCAWSI-HLNWXESRSA-N
XLogP-0.68
TPSA134.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 53299554) is 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](C(=O)N3CCCN(Cc4ccccc4F)CC3)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is GDORTWQUNCAWSI-HLNWXESRSA-N. The full InChI is InChI=1S/C21H26FN5O5/c22-14-5-2-1-4-13(14)12-25-7-3-8-26(11-10-25)19(30)18-16(28)17(29)20(32-18)27-9-6-15(23)24-21(27)31/h1-2,4-6,9,16-18,20,28-29H,3,7-8,10-12H2,(H2,23,24,31)/t16-,17+,18-,20+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 447.47 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5S)-5-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 53299554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).