tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate

C22H24BrClN4O4 — CID 156507637

IUPACtert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c(C#N)c(=O)n2c3c(c(Br)c(Cl)cc13)OCC2
InChIInChI=1S/C22H24BrClN4O4/c1-12-11-26(21(30)32-22(2,3)4)5-6-27(12)17-13-9-15(24)16(23)19-18(13)28(7-8-31-19)20(29)14(17)10-25/h9,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyGAYOFZROFSBPCQ-LBPRGKRZSA-N
MW523.82 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 156507637) has the molecular formula C22H24BrClN4O4 and a molecular weight of 523.82 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate
PubChem CID156507637
Molecular FormulaC22H24BrClN4O4
Molecular Weight523.82 g/mol
Exact Mass522.07
IUPAC Nametert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c(C#N)c(=O)n2c3c(c(Br)c(Cl)cc13)OCC2
InChIInChI=1S/C22H24BrClN4O4/c1-12-11-26(21(30)32-22(2,3)4)5-6-27(12)17-13-9-15(24)16(23)19-18(13)28(7-8-31-19)20(29)14(17)10-25/h9,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyGAYOFZROFSBPCQ-LBPRGKRZSA-N
XLogP4.13
TPSA87.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156768605
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
13-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-4-fluoro-9,15-dioxo-19-oxa-16-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13-heptaene-14-carbonitrile
CID 156797367
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155774810
tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146234941
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
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CID 86329594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate (CID 156507637) is tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c(C#N)c(=O)n2c3c(c(Br)c(Cl)cc13)OCC2.
What is the InChIKey of tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is GAYOFZROFSBPCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24BrClN4O4/c1-12-11-26(21(30)32-22(2,3)4)5-6-27(12)17-13-9-15(24)16(23)19-18(13)28(7-8-31-19)20(29)14(17)10-25/h9,12H,5-8,11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 523.82 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(6-bromo-7-chloro-11-cyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-10-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156507637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).