tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate

C19H20BrClFN5O2 — CID 171413218

IUPACtert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H20BrClFN5O2/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)9-23-4)16-12-5-6-13(20)14(22)15(12)24-17(21)25-16/h5-6,11H,7-10H2,1-3H3/t11-/m0/s1
InChIKeyQFKCCRKHDDEZDW-NSHDSACASA-N
MW484.76 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 171413218) has the molecular formula C19H20BrClFN5O2 and a molecular weight of 484.76 g/mol. Its IUPAC name is tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID171413218
Molecular FormulaC19H20BrClFN5O2
Molecular Weight484.76 g/mol
Exact Mass483.05
IUPAC Nametert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H20BrClFN5O2/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)9-23-4)16-12-5-6-13(20)14(22)15(12)24-17(21)25-16/h5-6,11H,7-10H2,1-3H3/t11-/m0/s1
InChIKeyQFKCCRKHDDEZDW-NSHDSACASA-N
XLogP4.53
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629936
tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate
CID 166138910
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630003
tert-butyl (2R)-4-[2-(azetidin-1-yl)-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629947
tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630100
tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630094
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630087
tert-butyl (2R)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630051
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
tert-butyl 4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851463
tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(3-methoxy-1,2-dimethylazetidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate (CID 171413218) is tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is QFKCCRKHDDEZDW-NSHDSACASA-N. The full InChI is InChI=1S/C19H20BrClFN5O2/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)9-23-4)16-12-5-6-13(20)14(22)15(12)24-17(21)25-16/h5-6,11H,7-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 484.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171413218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).