N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C24H27BrFN3O2 — CID 167981604

IUPACN-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC1(C)Cc2c(Br)cccc2C1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27BrFN3O2/c1-24(2)15-19-18(5-3-6-20(19)25)21(24)27-23(31)29-12-4-11-28(13-14-29)22(30)16-7-9-17(26)10-8-16/h3,5-10,21H,4,11-15H2,1-2H3,(H,27,31)
InChIKeyYUYAPIABPBAYPL-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.77
Rot. Bonds2

About N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 167981604) has the molecular formula C24H27BrFN3O2 and a molecular weight of 488.40 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID167981604
Molecular FormulaC24H27BrFN3O2
Molecular Weight488.40 g/mol
Exact Mass487.13
IUPAC NameN-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC1(C)Cc2c(Br)cccc2C1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27BrFN3O2/c1-24(2)15-19-18(5-3-6-20(19)25)21(24)27-23(31)29-12-4-11-28(13-14-29)22(30)16-7-9-17(26)10-8-16/h3,5-10,21H,4,11-15H2,1-2H3,(H,27,31)
InChIKeyYUYAPIABPBAYPL-UHFFFAOYSA-N
XLogP4.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808548
N-[(2-bromo-3-fluorophenyl)methyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167956637
N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824486
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167753221

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 167981604) is N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is CC1(C)Cc2c(Br)cccc2C1NC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YUYAPIABPBAYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O2/c1-24(2)15-19-18(5-3-6-20(19)25)21(24)27-23(31)29-12-4-11-28(13-14-29)22(30)16-7-9-17(26)10-8-16/h3,5-10,21H,4,11-15H2,1-2H3,(H,27,31).
What are the key properties of N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 488.40 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethyl-1,3-dihydroinden-1-yl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167981604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).