ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate

C25H36BrN3O3 — CID 143583140

IUPACethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C(=C\CN1CCCC1)c1c(NC2CCCCC2)cc(Br)c2c1CN(C)CO2
InChIInChI=1S/C25H36BrN3O3/c1-3-31-25(30)19(11-14-29-12-7-8-13-29)23-20-16-28(2)17-32-24(20)21(26)15-22(23)27-18-9-5-4-6-10-18/h11,15,18,27H,3-10,12-14,16-17H2,1-2H3/b19-11-
InChIKeyCTQHKEWGMGJCJH-ODLFYWEKSA-N
MW506.49 g/mol
LogP5.02
Rot. Bonds7

About ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate

ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate (PubChem CID 143583140) has the molecular formula C25H36BrN3O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate
PubChem CID143583140
Molecular FormulaC25H36BrN3O3
Molecular Weight506.49 g/mol
Exact Mass505.19
IUPAC Nameethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate
SMILESCCOC(=O)/C(=C\CN1CCCC1)c1c(NC2CCCCC2)cc(Br)c2c1CN(C)CO2
InChIInChI=1S/C25H36BrN3O3/c1-3-31-25(30)19(11-14-29-12-7-8-13-29)23-20-16-28(2)17-32-24(20)21(26)15-22(23)27-18-9-5-4-6-10-18/h11,15,18,27H,3-10,12-14,16-17H2,1-2H3/b19-11-
InChIKeyCTQHKEWGMGJCJH-ODLFYWEKSA-N
XLogP5.02
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate?
The IUPAC name of ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate (CID 143583140) is ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate is CCOC(=O)/C(=C\CN1CCCC1)c1c(NC2CCCCC2)cc(Br)c2c1CN(C)CO2.
What is the InChIKey of ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate?
The InChIKey is CTQHKEWGMGJCJH-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H36BrN3O3/c1-3-31-25(30)19(11-14-29-12-7-8-13-29)23-20-16-28(2)17-32-24(20)21(26)15-22(23)27-18-9-5-4-6-10-18/h11,15,18,27H,3-10,12-14,16-17H2,1-2H3/b19-11-.
What are the key properties of ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate?
ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate has a molecular weight of 506.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[8-bromo-6-(cyclohexylamino)-3-methyl-2,4-dihydro-1,3-benzoxazin-5-yl]-4-pyrrolidin-1-ylbut-2-enoate is sourced from PubChem (CID 143583140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).