tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate

C29H39FN4O4S — CID 155336439

About tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 155336439) has the molecular formula C29H39FN4O4S and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate
• PubChem CID: 155336439
• Molecular Formula: C29H39FN4O4S
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.27
• IUPAC Name: tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate
• SMILES: COC[C@H]1CN(c2nc(S(C)=O)nc3c2CC[C@]2(CCc4c(F)cccc4C2)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H39FN4O4S/c1-28(2,3)38-27(35)34-14-13-33(17-20(34)18-37-4)25-22-10-12-29(16-24(22)31-26(32-25)39(5)36)11-9-21-19(15-29)7-6-8-23(21)30/h6-8,20H,9-18H2,1-5H3/t20-,29+,39?/m1/s1
• InChIKey: QTXKJQQJDZWITN-RTQKEUTHSA-N
• XLogP: 4.09
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 155336439) is tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@H]1CN(c2nc(S(C)=O)nc3c2CC[C@]2(CCc4c(F)cccc4C2)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The InChIKey is QTXKJQQJDZWITN-RTQKEUTHSA-N. The full InChI is InChI=1S/C29H39FN4O4S/c1-28(2,3)38-27(35)34-14-13-33(17-20(34)18-37-4)25-22-10-12-29(16-24(22)31-26(32-25)39(5)36)11-9-21-19(15-29)7-6-8-23(21)30/h6-8,20H,9-18H2,1-5H3/t20-,29+,39?/m1/s1.

What are the key properties of tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155336439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).