2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide

C27H24ClN7O4 — CID 166043563

IUPAC2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(ncn4C)NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C27H24ClN7O4/c1-34-15-31-24-23(34)27(38)35(21(26(37)33-24)12-17-5-3-4-9-29-17)14-16-6-7-19(20(28)11-16)25(36)32-22-13-18(39-2)8-10-30-22/h3-11,13,15,21H,12,14H2,1-2H3,(H,33,37)(H,30,32,36)
InChIKeyKUIAUFBLXPHZBZ-UHFFFAOYSA-N
MW545.99 g/mol
LogP3.33
Rot. Bonds7

About 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide

2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide (PubChem CID 166043563) has the molecular formula C27H24ClN7O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
PubChem CID166043563
Molecular FormulaC27H24ClN7O4
Molecular Weight545.99 g/mol
Exact Mass545.16
IUPAC Name2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(ncn4C)NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C27H24ClN7O4/c1-34-15-31-24-23(34)27(38)35(21(26(37)33-24)12-17-5-3-4-9-29-17)14-16-6-7-19(20(28)11-16)25(36)32-22-13-18(39-2)8-10-30-22/h3-11,13,15,21H,12,14H2,1-2H3,(H,33,37)(H,30,32,36)
InChIKeyKUIAUFBLXPHZBZ-UHFFFAOYSA-N
XLogP3.33
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide (CID 166043563) is 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(ncn4C)NC(=O)C3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?
The InChIKey is KUIAUFBLXPHZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O4/c1-34-15-31-24-23(34)27(38)35(21(26(37)33-24)12-17-5-3-4-9-29-17)14-16-6-7-19(20(28)11-16)25(36)32-22-13-18(39-2)8-10-30-22/h3-11,13,15,21H,12,14H2,1-2H3,(H,33,37)(H,30,32,36).
What are the key properties of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide has a molecular weight of 545.99 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide is sourced from PubChem (CID 166043563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).