benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate

C24H27FN4O4 — CID 59026240

IUPACbenzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2ncc(F)c([C@@H](O)CN3CC[C@@H](CNC(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C24H27FN4O4/c1-32-21-8-7-19-23(28-21)22(18(25)12-26-19)20(30)14-29-10-9-17(13-29)11-27-24(31)33-15-16-5-3-2-4-6-16/h2-8,12,17,20,30H,9-11,13-15H2,1H3,(H,27,31)/t17-,20-/m0/s1
InChIKeyVUFUGDMSYLUANE-PXNSSMCTSA-N
MW454.50 g/mol
LogP3.06
Rot. Bonds8

About benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 59026240) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID59026240
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Namebenzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2ncc(F)c([C@@H](O)CN3CC[C@@H](CNC(=O)OCc4ccccc4)C3)c2n1
InChIInChI=1S/C24H27FN4O4/c1-32-21-8-7-19-23(28-21)22(18(25)12-26-19)20(30)14-29-10-9-17(13-29)11-27-24(31)33-15-16-5-3-2-4-6-16/h2-8,12,17,20,30H,9-11,13-15H2,1H3,(H,27,31)/t17-,20-/m0/s1
InChIKeyVUFUGDMSYLUANE-PXNSSMCTSA-N
XLogP3.06
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate (CID 59026240) is benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate is COc1ccc2ncc(F)c([C@@H](O)CN3CC[C@@H](CNC(=O)OCc4ccccc4)C3)c2n1.
What is the InChIKey of benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is VUFUGDMSYLUANE-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-32-21-8-7-19-23(28-21)22(18(25)12-26-19)20(30)14-29-10-9-17(13-29)11-27-24(31)33-15-16-5-3-2-4-6-16/h2-8,12,17,20,30H,9-11,13-15H2,1H3,(H,27,31)/t17-,20-/m0/s1.
What are the key properties of benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 454.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S)-1-[(2R)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 59026240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).