tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate

C27H35FN4O4S — CID 171640691

About tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate

tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate (PubChem CID 171640691) has the molecular formula C27H35FN4O4S and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
• PubChem CID: 171640691
• Molecular Formula: C27H35FN4O4S
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.24
• IUPAC Name: tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
• SMILES: CSc1nc2c(c(N3CCCOCC3)n1)COC1(CCCc3ccc(NC(=O)OC(C)(C)C)c(F)c31)C2
• InChI: InChI=1S/C27H35FN4O4S/c1-26(2,3)36-25(33)30-19-9-8-17-7-5-10-27(21(17)22(19)28)15-20-18(16-35-27)23(31-24(29-20)37-4)32-11-6-13-34-14-12-32/h8-9H,5-7,10-16H2,1-4H3,(H,30,33)
• InChIKey: OPMLOSJCFJVPME-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate?

The IUPAC name of tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate (CID 171640691) is tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate?

The canonical SMILES for tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate is CSc1nc2c(c(N3CCCOCC3)n1)COC1(CCCc3ccc(NC(=O)OC(C)(C)C)c(F)c31)C2.

What is the InChIKey of tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate?

The InChIKey is OPMLOSJCFJVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4S/c1-26(2,3)36-25(33)30-19-9-8-17-7-5-10-27(21(17)22(19)28)15-20-18(16-35-27)23(31-24(29-20)37-4)32-11-6-13-34-14-12-32/h8-9H,5-7,10-16H2,1-4H3,(H,30,33).

What are the key properties of tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate?

tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1'-fluoro-2-methylsulfanyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate is sourced from PubChem (CID 171640691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).