2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide

C28H22Cl2N6O4 — CID 164916614

IUPAC2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C28H22Cl2N6O4/c1-40-19-7-9-32-24(13-19)35-26(37)20-6-5-16(10-21(20)30)15-36-23(12-18-4-2-3-8-31-18)27(38)34-22-11-17(29)14-33-25(22)28(36)39/h2-11,13-14,23H,12,15H2,1H3,(H,34,38)(H,32,35,37)
InChIKeyLOYMXODVVAXAKD-UHFFFAOYSA-N
MW577.43 g/mol
LogP4.65
Rot. Bonds7

About 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide

2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 164916614) has the molecular formula C28H22Cl2N6O4 and a molecular weight of 577.43 g/mol. Its IUPAC name is 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
PubChem CID164916614
Molecular FormulaC28H22Cl2N6O4
Molecular Weight577.43 g/mol
Exact Mass576.11
IUPAC Name2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C28H22Cl2N6O4/c1-40-19-7-9-32-24(13-19)35-26(37)20-6-5-16(10-21(20)30)15-36-23(12-18-4-2-3-8-31-18)27(38)34-22-11-17(29)14-33-25(22)28(36)39/h2-11,13-14,23H,12,15H2,1H3,(H,34,38)(H,32,35,37)
InChIKeyLOYMXODVVAXAKD-UHFFFAOYSA-N
XLogP4.65
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide (CID 164916614) is 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4ncc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The InChIKey is LOYMXODVVAXAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N6O4/c1-40-19-7-9-32-24(13-19)35-26(37)20-6-5-16(10-21(20)30)15-36-23(12-18-4-2-3-8-31-18)27(38)34-22-11-17(29)14-33-25(22)28(36)39/h2-11,13-14,23H,12,15H2,1H3,(H,34,38)(H,32,35,37).
What are the key properties of 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 577.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 164916614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).