2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide

C28H25ClN6O4 — CID 167558172

IUPAC2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(cnn4C)CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C28H25ClN6O4/c1-34-26-18(15-32-34)12-24(36)23(13-19-5-3-4-9-30-19)35(28(26)38)16-17-6-7-21(22(29)11-17)27(37)33-25-14-20(39-2)8-10-31-25/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,31,33,37)/t23-/m1/s1
InChIKeyDHFVYLGXTAKPPF-HSZRJFAPSA-N
MW545.00 g/mol
LogP3.50
Rot. Bonds7

About 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide

2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide (PubChem CID 167558172) has the molecular formula C28H25ClN6O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide
PubChem CID167558172
Molecular FormulaC28H25ClN6O4
Molecular Weight545.00 g/mol
Exact Mass544.16
IUPAC Name2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(cnn4C)CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C28H25ClN6O4/c1-34-26-18(15-32-34)12-24(36)23(13-19-5-3-4-9-30-19)35(28(26)38)16-17-6-7-21(22(29)11-17)27(37)33-25-14-20(39-2)8-10-31-25/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,31,33,37)/t23-/m1/s1
InChIKeyDHFVYLGXTAKPPF-HSZRJFAPSA-N
XLogP3.50
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-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-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide (CID 167558172) is 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(cnn4C)CC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide?
The InChIKey is DHFVYLGXTAKPPF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25ClN6O4/c1-34-26-18(15-32-34)12-24(36)23(13-19-5-3-4-9-30-19)35(28(26)38)16-17-6-7-21(22(29)11-17)27(37)33-25-14-20(39-2)8-10-31-25/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,31,33,37)/t23-/m1/s1.
What are the key properties of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide?
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide has a molecular weight of 545.00 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 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-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]benzamide is sourced from PubChem (CID 167558172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).