6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H22BrF3N2O3 — CID 2861145

IUPAC6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)C2c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C27H22BrF3N2O3/c1-26(2)13-18-23(20(34)14-26)24(22-12-11-21(36-22)15-7-9-16(28)10-8-15)33(25(35)27(29,30)31)19-6-4-3-5-17(19)32-18/h3-12,24,32H,13-14H2,1-2H3
InChIKeyOEPZZARIWJQQPW-UHFFFAOYSA-N
MW559.38 g/mol
LogP7.41
Rot. Bonds2

About 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2861145) has the molecular formula C27H22BrF3N2O3 and a molecular weight of 559.38 g/mol. Its IUPAC name is 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2861145
Molecular FormulaC27H22BrF3N2O3
Molecular Weight559.38 g/mol
Exact Mass558.08
IUPAC Name6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)C2c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C27H22BrF3N2O3/c1-26(2)13-18-23(20(34)14-26)24(22-12-11-21(36-22)15-7-9-16(28)10-8-15)33(25(35)27(29,30)31)19-6-4-3-5-17(19)32-18/h3-12,24,32H,13-14H2,1-2H3
InChIKeyOEPZZARIWJQQPW-UHFFFAOYSA-N
XLogP7.41
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
(6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1219478
3-[5-[(6R)-9,9-dimethyl-7-oxo-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]furan-2-yl]benzoic acid
CID 1012046
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1224659
(6S)-5-acetyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219640
(6R)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009414
(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009417
(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008945
5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864905

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2861145) is 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)C2c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OEPZZARIWJQQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N2O3/c1-26(2)13-18-23(20(34)14-26)24(22-12-11-21(36-22)15-7-9-16(28)10-8-15)33(25(35)27(29,30)31)19-6-4-3-5-17(19)32-18/h3-12,24,32H,13-14H2,1-2H3.
What are the key properties of 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 559.38 g/mol, XLogP of 7.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2861145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).