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

C43H56FN7O6S — CID 170749805

IUPAC1-[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
SMILESO=C1CCN(c2ccc(C3CCN(CC4CCN(C(=O)CN5CCC(SCc6nc7cc(OCC8CCOCC8)cc(F)c7c(=O)[nH]6)CC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C43H56FN7O6S/c44-36-23-34(57-27-30-12-21-56-22-13-30)24-37-41(36)42(54)46-38(45-37)28-58-35-9-16-49(17-10-35)26-40(53)50-18-5-29(6-19-50)25-48-14-7-32(8-15-48)31-1-3-33(4-2-31)51-20-11-39(52)47-43(51)55/h1-4,23-24,29-30,32,35H,5-22,25-28H2,(H,45,46,54)(H,47,52,55)
InChIKeyNZNOUBSTIOPHJN-UHFFFAOYSA-N
MW818.03 g/mol
LogP5.13
Rot. Bonds12

About 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

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 (PubChem CID 170749805) has the molecular formula C43H56FN7O6S and a molecular weight of 818.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170749805
Molecular FormulaC43H56FN7O6S
Molecular Weight818.03 g/mol
Exact Mass817.40
IUPAC Name1-[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
SMILESO=C1CCN(c2ccc(C3CCN(CC4CCN(C(=O)CN5CCC(SCc6nc7cc(OCC8CCOCC8)cc(F)c7c(=O)[nH]6)CC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C43H56FN7O6S/c44-36-23-34(57-27-30-12-21-56-22-13-30)24-37-41(36)42(54)46-38(45-37)28-58-35-9-16-49(17-10-35)26-40(53)50-18-5-29(6-19-50)25-48-14-7-32(8-15-48)31-1-3-33(4-2-31)51-20-11-39(52)47-43(51)55/h1-4,23-24,29-30,32,35H,5-22,25-28H2,(H,45,46,54)(H,47,52,55)
InChIKeyNZNOUBSTIOPHJN-UHFFFAOYSA-N
XLogP5.13
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCN(c2ccc(C3CCN(CC4CCN(C(=O)CN5CCC(SCc6nc7cc(OCC8CCOCC8)cc(F)c7c(=O)[nH]6)CC5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is NZNOUBSTIOPHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56FN7O6S/c44-36-23-34(57-27-30-12-21-56-22-13-30)24-37-41(36)42(54)46-38(45-37)28-58-35-9-16-49(17-10-35)26-40(53)50-18-5-29(6-19-50)25-48-14-7-32(8-15-48)31-1-3-33(4-2-31)51-20-11-39(52)47-43(51)55/h1-4,23-24,29-30,32,35H,5-22,25-28H2,(H,45,46,54)(H,47,52,55).
What are the key properties of 1-[4-[1-[[1-[2-[4-[[5-fluoro-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?
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 has a molecular weight of 818.03 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170749805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).