(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one

C25H25BrN2O — CID 3004116

IUPAC(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
SMILESCC/C(Br)=C1/CC2c3c(c4ccccc4n3C)CC(C1=O)N2Cc1ccccc1
InChIInChI=1S/C25H25BrN2O/c1-3-20(26)19-14-22-24-18(17-11-7-8-12-21(17)27(24)2)13-23(25(19)29)28(22)15-16-9-5-4-6-10-16/h4-12,22-23H,3,13-15H2,1-2H3/b20-19+
InChIKeyJVMFXCYHJPLXJS-FMQUCBEESA-N
MW449.39 g/mol
LogP5.68
Rot. Bonds3

About (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one

(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one (PubChem CID 3004116) has the molecular formula C25H25BrN2O and a molecular weight of 449.39 g/mol. Its IUPAC name is (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one.

Molecular Properties

Compound Name(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
PubChem CID3004116
Molecular FormulaC25H25BrN2O
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
SMILESCC/C(Br)=C1/CC2c3c(c4ccccc4n3C)CC(C1=O)N2Cc1ccccc1
InChIInChI=1S/C25H25BrN2O/c1-3-20(26)19-14-22-24-18(17-11-7-8-12-21(17)27(24)2)13-23(25(19)29)28(22)15-16-9-5-4-6-10-16/h4-12,22-23H,3,13-15H2,1-2H3/b20-19+
InChIKeyJVMFXCYHJPLXJS-FMQUCBEESA-N
XLogP5.68
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one?
The IUPAC name of (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one (CID 3004116) is (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one.
What is the SMILES notation for (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one?
The canonical SMILES for (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one is CC/C(Br)=C1/CC2c3c(c4ccccc4n3C)CC(C1=O)N2Cc1ccccc1.
What is the InChIKey of (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one?
The InChIKey is JVMFXCYHJPLXJS-FMQUCBEESA-N. The full InChI is InChI=1S/C25H25BrN2O/c1-3-20(26)19-14-22-24-18(17-11-7-8-12-21(17)27(24)2)13-23(25(19)29)28(22)15-16-9-5-4-6-10-16/h4-12,22-23H,3,13-15H2,1-2H3/b20-19+.
What are the key properties of (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one?
(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one has a molecular weight of 449.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one is sourced from PubChem (CID 3004116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).