3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one

C33H27Br3N2O2 — CID 639980

IUPAC3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCN1CC[C@@]2(c3ccc(Br)cc3)[C@H](C(=O)c3ccc(Br)cc3)CN2c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C33H27Br3N2O2/c34-25-11-5-22(6-12-25)31(39)17-19-37-20-18-33(24-9-15-27(36)16-10-24)28(32(40)23-7-13-26(35)14-8-23)21-38(33)30-4-2-1-3-29(30)37/h1-16,28H,17-21H2/t28-,33+/m0/s1
InChIKeyQFYQWOWJHRTBIF-QPQHGXMVSA-N
MW723.30 g/mol
LogP8.67
Rot. Bonds7

About 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one

3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one (PubChem CID 639980) has the molecular formula C33H27Br3N2O2 and a molecular weight of 723.30 g/mol. Its IUPAC name is 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one
PubChem CID639980
Molecular FormulaC33H27Br3N2O2
Molecular Weight723.30 g/mol
Exact Mass719.96
IUPAC Name3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCN1CC[C@@]2(c3ccc(Br)cc3)[C@H](C(=O)c3ccc(Br)cc3)CN2c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C33H27Br3N2O2/c34-25-11-5-22(6-12-25)31(39)17-19-37-20-18-33(24-9-15-27(36)16-10-24)28(32(40)23-7-13-26(35)14-8-23)21-38(33)30-4-2-1-3-29(30)37/h1-16,28H,17-21H2/t28-,33+/m0/s1
InChIKeyQFYQWOWJHRTBIF-QPQHGXMVSA-N
XLogP8.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.30
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one with MolForge

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Related Compounds

3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one
CID 10651533
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1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
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1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
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CID 55140173
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CID 59446740
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
CID 79919095
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CID 63610961

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one?
The IUPAC name of 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one (CID 639980) is 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one is O=C(CCN1CC[C@@]2(c3ccc(Br)cc3)[C@H](C(=O)c3ccc(Br)cc3)CN2c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one?
The InChIKey is QFYQWOWJHRTBIF-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H27Br3N2O2/c34-25-11-5-22(6-12-25)31(39)17-19-37-20-18-33(24-9-15-27(36)16-10-24)28(32(40)23-7-13-26(35)14-8-23)21-38(33)30-4-2-1-3-29(30)37/h1-16,28H,17-21H2/t28-,33+/m0/s1.
What are the key properties of 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one?
3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one has a molecular weight of 723.30 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-4-(4-bromobenzoyl)-5-(4-bromophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 639980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).