N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide

C28H31BrN4O2 — CID 42856918

IUPACN-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4cccc(Br)c4)CC3)nc2)cc1
InChIInChI=1S/C28H31BrN4O2/c1-28(2,3)22-10-8-20(9-11-22)26(34)31-24-12-13-25(30-19-24)32-14-5-15-33(17-16-32)27(35)21-6-4-7-23(29)18-21/h4,6-13,18-19H,5,14-17H2,1-3H3,(H,31,34)
InChIKeyRXRZUAFBVLAXTM-UHFFFAOYSA-N
MW535.49 g/mol
LogP5.75
Rot. Bonds4

About N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide

N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide (PubChem CID 42856918) has the molecular formula C28H31BrN4O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide
PubChem CID42856918
Molecular FormulaC28H31BrN4O2
Molecular Weight535.49 g/mol
Exact Mass534.16
IUPAC NameN-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4cccc(Br)c4)CC3)nc2)cc1
InChIInChI=1S/C28H31BrN4O2/c1-28(2,3)22-10-8-20(9-11-22)26(34)31-24-12-13-25(30-19-24)32-14-5-15-33(17-16-32)27(35)21-6-4-7-23(29)18-21/h4,6-13,18-19H,5,14-17H2,1-3H3,(H,31,34)
InChIKeyRXRZUAFBVLAXTM-UHFFFAOYSA-N
XLogP5.75
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857024
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983
N-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041970
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 46053350
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
1-[6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(3-methylphenyl)urea
CID 46053438
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46157099
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857854
4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053761

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide?
The IUPAC name of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide (CID 42856918) is N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4cccc(Br)c4)CC3)nc2)cc1.
What is the InChIKey of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide?
The InChIKey is RXRZUAFBVLAXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O2/c1-28(2,3)22-10-8-20(9-11-22)26(34)31-24-12-13-25(30-19-24)32-14-5-15-33(17-16-32)27(35)21-6-4-7-23(29)18-21/h4,6-13,18-19H,5,14-17H2,1-3H3,(H,31,34).
What are the key properties of N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide?
N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide has a molecular weight of 535.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-tert-butylbenzamide is sourced from PubChem (CID 42856918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).