(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C37H48FN7O5S — CID 170748898

IUPAC(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C37H48FN7O5S/c38-30-21-28(22-32-35(30)37(48)41-33(40-32)24-51-29-9-19-49-20-10-29)50-23-25-7-11-43(12-8-25)13-14-44-15-17-45(18-16-44)27-3-1-26(2-4-27)39-31-5-6-34(46)42-36(31)47/h1-4,21-22,25,29,31,39H,5-20,23-24H2,(H,40,41,48)(H,42,46,47)/t31-/m0/s1
InChIKeyMAGJLOXUMMNTMN-HKBQPEDESA-N
MW721.90 g/mol
LogP3.60
Rot. Bonds12

About (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione

(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170748898) has the molecular formula C37H48FN7O5S and a molecular weight of 721.90 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170748898
Molecular FormulaC37H48FN7O5S
Molecular Weight721.90 g/mol
Exact Mass721.34
IUPAC Name(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C37H48FN7O5S/c38-30-21-28(22-32-35(30)37(48)41-33(40-32)24-51-29-9-19-49-20-10-29)50-23-25-7-11-43(12-8-25)13-14-44-15-17-45(18-16-44)27-3-1-26(2-4-27)39-31-5-6-34(46)42-36(31)47/h1-4,21-22,25,29,31,39H,5-20,23-24H2,(H,40,41,48)(H,42,46,47)/t31-/m0/s1
InChIKeyMAGJLOXUMMNTMN-HKBQPEDESA-N
XLogP3.60
TPSA132.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 170748898) is (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is O=C1CC[C@H](Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is MAGJLOXUMMNTMN-HKBQPEDESA-N. The full InChI is InChI=1S/C37H48FN7O5S/c38-30-21-28(22-32-35(30)37(48)41-33(40-32)24-51-29-9-19-49-20-10-29)50-23-25-7-11-43(12-8-25)13-14-44-15-17-45(18-16-44)27-3-1-26(2-4-27)39-31-5-6-34(46)42-36(31)47/h1-4,21-22,25,29,31,39H,5-20,23-24H2,(H,40,41,48)(H,42,46,47)/t31-/m0/s1.
What are the key properties of (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
(3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 721.90 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170748898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).