tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C21H25BrClN5O2 — CID 172596502

IUPACtert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILES[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c2\C1=C\C
InChIInChI=1S/C21H25BrClN5O2/c1-5-13-16-15(8-14(22)17(13)24)25-19(23)26-18(16)28-11-6-7-12(28)10-27(9-11)20(29)30-21(2,3)4/h5,8,11-12,24H,6-7,9-10H2,1-4H3/b13-5-,24-17-
InChIKeyWKPILFKZEPDLQN-DQRUFJOUSA-N
MW494.82 g/mol
LogP4.89
Rot. Bonds1

About tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 172596502) has the molecular formula C21H25BrClN5O2 and a molecular weight of 494.82 g/mol. Its IUPAC name is tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID172596502
Molecular FormulaC21H25BrClN5O2
Molecular Weight494.82 g/mol
Exact Mass493.09
IUPAC Nametert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILES[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c2\C1=C\C
InChIInChI=1S/C21H25BrClN5O2/c1-5-13-16-15(8-14(22)17(13)24)25-19(23)26-18(16)28-11-6-7-12(28)10-27(9-11)20(29)30-21(2,3)4/h5,8,11-12,24H,6-7,9-10H2,1-4H3/b13-5-,24-17-
InChIKeyWKPILFKZEPDLQN-DQRUFJOUSA-N
XLogP4.89
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.82
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596195
(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596316
tert-butyl 3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 132145085
Tert-butyl 4-(7,8-dihydroquinazolin-4-yl)piperazine-1-carboxylate
CID 142987069
tert-butyl (3S)-4-(7-benzyl-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-3-methylpiperazine-1-carboxylate
CID 156141468
tert-butyl (3S)-4-(8-benzyl-2-chloro-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl)-3-methylpiperazine-1-carboxylate
CID 156141635
tert-butyl (1S,5R)-3-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163222830
tert-butyl 3-(7-benzyl-2-chloro-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170622155
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172595987
Tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596051
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172596094
6-Bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 172596502) is tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is [H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)c2\C1=C\C.
What is the InChIKey of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is WKPILFKZEPDLQN-DQRUFJOUSA-N. The full InChI is InChI=1S/C21H25BrClN5O2/c1-5-13-16-15(8-14(22)17(13)24)25-19(23)26-18(16)28-11-6-7-12(28)10-27(9-11)20(29)30-21(2,3)4/h5,8,11-12,24H,6-7,9-10H2,1-4H3/b13-5-,24-17-.
What are the key properties of tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 494.82 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 172596502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).