tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C29H41BrFN5O3 — CID 146756185

IUPACtert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCC(N(C)C)CC3)nc2c(F)c1Br
InChIInChI=1S/C29H41BrFN5O3/c1-18-15-21-24(23(31)22(18)30)32-26(38-20-9-7-19(8-10-20)34(5)6)33-25(21)35-13-11-29(12-14-35)16-36(17-29)27(37)39-28(2,3)4/h15,19-20H,7-14,16-17H2,1-6H3
InChIKeyROLFEOAKWDVPHW-UHFFFAOYSA-N
MW606.58 g/mol
LogP5.93
Rot. Bonds4

About tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 146756185) has the molecular formula C29H41BrFN5O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID146756185
Molecular FormulaC29H41BrFN5O3
Molecular Weight606.58 g/mol
Exact Mass605.24
IUPAC Nametert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCC(N(C)C)CC3)nc2c(F)c1Br
InChIInChI=1S/C29H41BrFN5O3/c1-18-15-21-24(23(31)22(18)30)32-26(38-20-9-7-19(8-10-20)34(5)6)33-25(21)35-13-11-29(12-14-35)16-36(17-29)27(37)39-28(2,3)4/h15,19-20H,7-14,16-17H2,1-6H3
InChIKeyROLFEOAKWDVPHW-UHFFFAOYSA-N
XLogP5.93
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 146756185) is tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCC(N(C)C)CC3)nc2c(F)c1Br.
What is the InChIKey of tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ROLFEOAKWDVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BrFN5O3/c1-18-15-21-24(23(31)22(18)30)32-26(38-20-9-7-19(8-10-20)34(5)6)33-25(21)35-13-11-29(12-14-35)16-36(17-29)27(37)39-28(2,3)4/h15,19-20H,7-14,16-17H2,1-6H3.
What are the key properties of tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 606.58 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-bromo-2-[4-(dimethylamino)cyclohexyl]oxy-8-fluoro-6-methylquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 146756185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).