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

C38H49F2N7O5S — CID 170749671

IUPAC(3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2ccc(N3CCN(CCCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C38H49F2N7O5S/c39-29-20-26(41-31-3-5-35(48)44-37(31)49)2-4-33(29)47-16-14-46(15-17-47)11-1-10-45-12-6-25(7-13-45)23-52-27-21-30(40)36-32(22-27)42-34(43-38(36)50)24-53-28-8-18-51-19-9-28/h2,4,20-22,25,28,31,41H,1,3,5-19,23-24H2,(H,42,43,50)(H,44,48,49)/t31-/m0/s1
InChIKeyQLQDGBHRYPWLKN-HKBQPEDESA-N
MW753.92 g/mol
LogP4.13
Rot. Bonds13

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

(3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170749671) has the molecular formula C38H49F2N7O5S and a molecular weight of 753.92 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170749671
Molecular FormulaC38H49F2N7O5S
Molecular Weight753.92 g/mol
Exact Mass753.35
IUPAC Name(3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2ccc(N3CCN(CCCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C38H49F2N7O5S/c39-29-20-26(41-31-3-5-35(48)44-37(31)49)2-4-33(29)47-16-14-46(15-17-47)11-1-10-45-12-6-25(7-13-45)23-52-27-21-30(40)36-32(22-27)42-34(43-38(36)50)24-53-28-8-18-51-19-9-28/h2,4,20-22,25,28,31,41H,1,3,5-19,23-24H2,(H,42,43,50)(H,44,48,49)/t31-/m0/s1
InChIKeyQLQDGBHRYPWLKN-HKBQPEDESA-N
XLogP4.13
TPSA132.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.92
LogP ≤ 54.13
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-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]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-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 170749671) is (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione is O=C1CC[C@H](Nc2ccc(N3CCN(CCCN4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is QLQDGBHRYPWLKN-HKBQPEDESA-N. The full InChI is InChI=1S/C38H49F2N7O5S/c39-29-20-26(41-31-3-5-35(48)44-37(31)49)2-4-33(29)47-16-14-46(15-17-47)11-1-10-45-12-6-25(7-13-45)23-52-27-21-30(40)36-32(22-27)42-34(43-38(36)50)24-53-28-8-18-51-19-9-28/h2,4,20-22,25,28,31,41H,1,3,5-19,23-24H2,(H,42,43,50)(H,44,48,49)/t31-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
(3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 753.92 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]propyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).