1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione

C43H54FN7O6S — CID 174219726

IUPAC1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione
SMILESO=C(CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1)N1CCC(CN2CCC(c3ccc(-n4ccc(=O)[nH]c4=O)cc3)CC2)CC1
InChIInChI=1S/C43H54FN7O6S/c44-36-23-34(24-37-41(36)42(54)46-38(45-37)28-58-35-12-21-56-22-13-35)57-27-30-5-14-49(15-6-30)26-40(53)50-18-7-29(8-19-50)25-48-16-9-32(10-17-48)31-1-3-33(4-2-31)51-20-11-39(52)47-43(51)55/h1-4,11,20,23-24,29-30,32,35H,5-10,12-19,21-22,25-28H2,(H,45,46,54)(H,47,52,55)
InChIKeyBQHKRVXEDRRBLT-UHFFFAOYSA-N
MW816.01 g/mol
LogP4.52
Rot. Bonds12

About 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione

1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione (PubChem CID 174219726) has the molecular formula C43H54FN7O6S and a molecular weight of 816.01 g/mol. Its IUPAC name is 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione
PubChem CID174219726
Molecular FormulaC43H54FN7O6S
Molecular Weight816.01 g/mol
Exact Mass815.38
IUPAC Name1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione
SMILESO=C(CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1)N1CCC(CN2CCC(c3ccc(-n4ccc(=O)[nH]c4=O)cc3)CC2)CC1
InChIInChI=1S/C43H54FN7O6S/c44-36-23-34(24-37-41(36)42(54)46-38(45-37)28-58-35-12-21-56-22-13-35)57-27-30-5-14-49(15-6-30)26-40(53)50-18-7-29(8-19-50)25-48-16-9-32(10-17-48)31-1-3-33(4-2-31)51-20-11-39(52)47-43(51)55/h1-4,11,20,23-24,29-30,32,35H,5-10,12-19,21-22,25-28H2,(H,45,46,54)(H,47,52,55)
InChIKeyBQHKRVXEDRRBLT-UHFFFAOYSA-N
XLogP4.52
TPSA145.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.01
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[4-[1-[[1-[2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-1,3-diazinane-2,4-dione
CID 170749805
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
2-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]acetic acid
CID 170749749
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 170749259
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138696955
2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]azetidin-1-yl]isoindole-1,3-dione
CID 170749625
7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749301
5-fluoro-7-[[1-[2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749327
(2-fluoro-4-nitrophenyl)-[3-[[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutyl]carbamic acid
CID 174219803
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696584

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione (CID 174219726) is 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione is O=C(CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCOCC4)nc3c2)CC1)N1CCC(CN2CCC(c3ccc(-n4ccc(=O)[nH]c4=O)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione?
The InChIKey is BQHKRVXEDRRBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54FN7O6S/c44-36-23-34(24-37-41(36)42(54)46-38(45-37)28-58-35-12-21-56-22-13-35)57-27-30-5-14-49(15-6-30)26-40(53)50-18-7-29(8-19-50)25-48-16-9-32(10-17-48)31-1-3-33(4-2-31)51-20-11-39(52)47-43(51)55/h1-4,11,20,23-24,29-30,32,35H,5-10,12-19,21-22,25-28H2,(H,45,46,54)(H,47,52,55).
What are the key properties of 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione?
1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione has a molecular weight of 816.01 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[1-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174219726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).