1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C41H45F3N6O6 — CID 164610571

IUPAC1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILESCCCCn1cc(-c2cc(F)c(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(F)c2)c2ccncc2c1=O
InChIInChI=1S/C41H45F3N6O6/c1-3-4-13-49-23-30(28-7-12-45-21-29(28)40(49)53)27-18-31(42)38(32(43)19-27)56-35-10-14-47(24-33(35)44)22-25-8-15-48(16-9-25)39(52)26-5-6-36(55-2)34(20-26)50-17-11-37(51)46-41(50)54/h5-7,12,18-21,23,25,33,35H,3-4,8-11,13-17,22,24H2,1-2H3,(H,46,51,54)/t33-,35-/m0/s1
InChIKeyWJKOYUQUWSPEDI-LRHLLKFHSA-N
MW774.84 g/mol
LogP5.94
Rot. Bonds11

About 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 164610571) has the molecular formula C41H45F3N6O6 and a molecular weight of 774.84 g/mol. Its IUPAC name is 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
PubChem CID164610571
Molecular FormulaC41H45F3N6O6
Molecular Weight774.84 g/mol
Exact Mass774.34
IUPAC Name1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
SMILESCCCCn1cc(-c2cc(F)c(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(F)c2)c2ccncc2c1=O
InChIInChI=1S/C41H45F3N6O6/c1-3-4-13-49-23-30(28-7-12-45-21-29(28)40(49)53)27-18-31(42)38(32(43)19-27)56-35-10-14-47(24-33(35)44)22-25-8-15-48(16-9-25)39(52)26-5-6-36(55-2)34(20-26)50-17-11-37(51)46-41(50)54/h5-7,12,18-21,23,25,33,35H,3-4,8-11,13-17,22,24H2,1-2H3,(H,46,51,54)/t33-,35-/m0/s1
InChIKeyWJKOYUQUWSPEDI-LRHLLKFHSA-N
XLogP5.94
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 164610571) is 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is CCCCn1cc(-c2cc(F)c(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(F)c2)c2ccncc2c1=O.
What is the InChIKey of 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
The InChIKey is WJKOYUQUWSPEDI-LRHLLKFHSA-N. The full InChI is InChI=1S/C41H45F3N6O6/c1-3-4-13-49-23-30(28-7-12-45-21-29(28)40(49)53)27-18-31(42)38(32(43)19-27)56-35-10-14-47(24-33(35)44)22-25-8-15-48(16-9-25)39(52)26-5-6-36(55-2)34(20-26)50-17-11-37(51)46-41(50)54/h5-7,12,18-21,23,25,33,35H,3-4,8-11,13-17,22,24H2,1-2H3,(H,46,51,54)/t33-,35-/m0/s1.
What are the key properties of 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?
1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 774.84 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2,6-difluorophenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164610571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).