N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide

C26H26BrN3O — CID 91557783

IUPACN-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
SMILESO=C(NCc1ccccc1)c1nn(-c2ccccc2Br)c2c1C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H26BrN3O/c27-21-8-4-5-9-22(21)30-25-20-13-17-10-18(14-20)12-19(11-17)23(25)24(29-30)26(31)28-15-16-6-2-1-3-7-16/h1-9,17-20H,10-15H2,(H,28,31)
InChIKeyPPCBQSQVBVOUQH-UHFFFAOYSA-N
MW476.42 g/mol
LogP5.96
Rot. Bonds4

About N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide

N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide (PubChem CID 91557783) has the molecular formula C26H26BrN3O and a molecular weight of 476.42 g/mol. Its IUPAC name is N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
PubChem CID91557783
Molecular FormulaC26H26BrN3O
Molecular Weight476.42 g/mol
Exact Mass475.13
IUPAC NameN-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
SMILESO=C(NCc1ccccc1)c1nn(-c2ccccc2Br)c2c1C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H26BrN3O/c27-21-8-4-5-9-22(21)30-25-20-13-17-10-18(14-20)12-19(11-17)23(25)24(29-30)26(31)28-15-16-6-2-1-3-7-16/h1-9,17-20H,10-15H2,(H,28,31)
InChIKeyPPCBQSQVBVOUQH-UHFFFAOYSA-N
XLogP5.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide (CID 91557783) is N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide is O=C(NCc1ccccc1)c1nn(-c2ccccc2Br)c2c1C1CC3CC(C1)CC2C3.
What is the InChIKey of N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The InChIKey is PPCBQSQVBVOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O/c27-21-8-4-5-9-22(21)30-25-20-13-17-10-18(14-20)12-19(11-17)23(25)24(29-30)26(31)28-15-16-6-2-1-3-7-16/h1-9,17-20H,10-15H2,(H,28,31).
What are the key properties of N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide has a molecular weight of 476.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-bromophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 91557783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).