tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate

C21H24BrCl2FN4O2 — CID 171422996

IUPACtert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCCN(c1nc(Cl)nc3c(F)c(Br)c(Cl)cc13)C2
InChIInChI=1S/C21H24BrCl2FN4O2/c1-20(2,3)31-19(30)29-9-5-7-21(29)6-4-8-28(11-21)17-12-10-13(23)14(22)15(25)16(12)26-18(24)27-17/h10H,4-9,11H2,1-3H3
InChIKeyQHGKDGRIKMCCBD-UHFFFAOYSA-N
MW534.26 g/mol
LogP6.21
Rot. Bonds1

About tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate

tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate (PubChem CID 171422996) has the molecular formula C21H24BrCl2FN4O2 and a molecular weight of 534.26 g/mol. Its IUPAC name is tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
PubChem CID171422996
Molecular FormulaC21H24BrCl2FN4O2
Molecular Weight534.26 g/mol
Exact Mass532.04
IUPAC Nametert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCCN(c1nc(Cl)nc3c(F)c(Br)c(Cl)cc13)C2
InChIInChI=1S/C21H24BrCl2FN4O2/c1-20(2,3)31-19(30)29-9-5-7-21(29)6-4-8-28(11-21)17-12-10-13(23)14(22)15(25)16(12)26-18(24)27-17/h10H,4-9,11H2,1-3H3
InChIKeyQHGKDGRIKMCCBD-UHFFFAOYSA-N
XLogP6.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.26
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 171415554
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 168996053
8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 172556403
tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 164903789
tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166460613
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 156507503
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate (CID 171422996) is tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC12CCCN(c1nc(Cl)nc3c(F)c(Br)c(Cl)cc13)C2.
What is the InChIKey of tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
The InChIKey is QHGKDGRIKMCCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2FN4O2/c1-20(2,3)31-19(30)29-9-5-7-21(29)6-4-8-28(11-21)17-12-10-13(23)14(22)15(25)16(12)26-18(24)27-17/h10H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate has a molecular weight of 534.26 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 171422996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).