4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide

C30H24ClFN4O3 — CID 147524146

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide
SMILESCc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C30H24ClFN4O3/c1-18-12-19(5-8-24(18)29(38)35-28-10-7-22(32)16-34-28)17-36-26(15-23-4-2-3-11-33-23)27(37)14-20-13-21(31)6-9-25(20)30(36)39/h2-13,16,26H,14-15,17H2,1H3,(H,34,35,38)/t26-/m1/s1
InChIKeyFLTAVOUBNNAFTL-AREMUKBSSA-N
MW543.00 g/mol
LogP5.21
Rot. Bonds6

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide (PubChem CID 147524146) has the molecular formula C30H24ClFN4O3 and a molecular weight of 543.00 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide
PubChem CID147524146
Molecular FormulaC30H24ClFN4O3
Molecular Weight543.00 g/mol
Exact Mass542.15
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide
SMILESCc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C30H24ClFN4O3/c1-18-12-19(5-8-24(18)29(38)35-28-10-7-22(32)16-34-28)17-36-26(15-23-4-2-3-11-33-23)27(37)14-20-13-21(31)6-9-25(20)30(36)39/h2-13,16,26H,14-15,17H2,1H3,(H,34,35,38)/t26-/m1/s1
InChIKeyFLTAVOUBNNAFTL-AREMUKBSSA-N
XLogP5.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide (CID 147524146) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide is Cc1cc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide?
The InChIKey is FLTAVOUBNNAFTL-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24ClFN4O3/c1-18-12-19(5-8-24(18)29(38)35-28-10-7-22(32)16-34-28)17-36-26(15-23-4-2-3-11-33-23)27(37)14-20-13-21(31)6-9-25(20)30(36)39/h2-13,16,26H,14-15,17H2,1H3,(H,34,35,38)/t26-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide has a molecular weight of 543.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-fluoro-2-pyridinyl)-2-methylbenzamide is sourced from PubChem (CID 147524146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).