(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C22H19BrN2O3 — CID 10478330

IUPAC(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Br)c24)cc1
InChIInChI=1S/C22H19BrN2O3/c1-12-20(23)19-21(24-12)16(26)9-17-22(19)10-14(22)11-25(17)18(27)8-5-13-3-6-15(28-2)7-4-13/h3-9,14,24H,10-11H2,1-2H3/b8-5+/t14-,22+/m1/s1
InChIKeyQVUKFXPEWGBGEI-BSCKFPSQSA-N
MW439.31 g/mol
LogP3.99
Rot. Bonds3

About (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 10478330) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID10478330
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Br)c24)cc1
InChIInChI=1S/C22H19BrN2O3/c1-12-20(23)19-21(24-12)16(26)9-17-22(19)10-14(22)11-25(17)18(27)8-5-13-3-6-15(28-2)7-4-13/h3-9,14,24H,10-11H2,1-2H3/b8-5+/t14-,22+/m1/s1
InChIKeyQVUKFXPEWGBGEI-BSCKFPSQSA-N
XLogP3.99
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,12S)-3-iodo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10552936
(1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3,4-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10595573
(1R,12S)-3-chloro-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10715676
(1R,12S)-3-acetyl-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10739865
(1R,12S)-3-[(dimethylamino)methyl]-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10764437
(1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10784746
methyl (1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 11796272
methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 11797032
methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10599405
prop-2-enyl (1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10599407
methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10624351
methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10647036

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 10478330) is (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is COc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(Br)c24)cc1.
What is the InChIKey of (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is QVUKFXPEWGBGEI-BSCKFPSQSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-12-20(23)19-21(24-12)16(26)9-17-22(19)10-14(22)11-25(17)18(27)8-5-13-3-6-15(28-2)7-4-13/h3-9,14,24H,10-11H2,1-2H3/b8-5+/t14-,22+/m1/s1.
What are the key properties of (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 439.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 10478330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).