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

C27H34ClFN4O6S — CID 171640793

IUPACtert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c2c(c1F)C1(CCC2)Cc2nc(S(C)(=O)=O)nc(N3CCCOCC3)c2CO1
InChIInChI=1S/C27H34ClFN4O6S/c1-26(2,3)39-25(34)31-19-13-18(28)16-7-5-8-27(21(16)22(19)29)14-20-17(15-38-27)23(32-24(30-20)40(4,35)36)33-9-6-11-37-12-10-33/h13H,5-12,14-15H2,1-4H3,(H,31,34)
InChIKeyCWRVIUFRDPXZHL-UHFFFAOYSA-N
MW597.11 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 171640793) has the molecular formula C27H34ClFN4O6S and a molecular weight of 597.11 g/mol. Its IUPAC name is tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 Nametert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 CID171640793
Molecular FormulaC27H34ClFN4O6S
Molecular Weight597.11 g/mol
Exact Mass596.19
IUPAC Nametert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c2c(c1F)C1(CCC2)Cc2nc(S(C)(=O)=O)nc(N3CCCOCC3)c2CO1
InChIInChI=1S/C27H34ClFN4O6S/c1-26(2,3)39-25(34)31-19-13-18(28)16-7-5-8-27(21(16)22(19)29)14-20-17(15-38-27)23(32-24(30-20)40(4,35)36)33-9-6-11-37-12-10-33/h13H,5-12,14-15H2,1-4H3,(H,31,34)
InChIKeyCWRVIUFRDPXZHL-UHFFFAOYSA-N
XLogP4.55
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.11
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
tert-butyl N-[4'-chloro-4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfonylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
CID 171640644
tert-butyl N-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methyl-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-6-yl]carbamate
CID 171641054
tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218
tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate
CID 171641125
tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate
CID 171640484
tert-butyl N-[6-(1,4-oxazocan-4-yl)-2-pyridinyl]carbamate
CID 139373537
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
CID 159152951
tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239169
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189
tert-butyl N-(2-chloro-3-fluoro-4-pyridinyl)carbamate;tert-butyl N-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate;2-chloro-3-fluoro-4-iodopyridine;2-chloro-3-fluoropyridine;3-fluoro-2-morpholin-4-ylpyridin-4-amine
CID 159681472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 171640793) is tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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-[4'-chloro-1'-fluoro-2-methylsulfonyl-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-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 CC(C)(C)OC(=O)Nc1cc(Cl)c2c(c1F)C1(CCC2)Cc2nc(S(C)(=O)=O)nc(N3CCCOCC3)c2CO1.
What is the InChIKey of tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 CWRVIUFRDPXZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN4O6S/c1-26(2,3)39-25(34)31-19-13-18(28)16-7-5-8-27(21(16)22(19)29)14-20-17(15-38-27)23(32-24(30-20)40(4,35)36)33-9-6-11-37-12-10-33/h13H,5-12,14-15H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 597.11 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-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 171640793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).