4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide

C25H22ClN5O4 — CID 137253150

IUPAC4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide
SMILESC/C(=N\O)NC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C25H22ClN5O4/c1-15(30-35)28-23(32)18-6-4-16(5-7-18)14-31-22(11-17-3-2-10-27-13-17)24(33)29-21-12-19(26)8-9-20(21)25(31)34/h2-10,12-13,22,35H,11,14H2,1H3,(H,29,33)(H,28,30,32)/t22-/m1/s1
InChIKeyWZHYVBQTAWSYJW-JOCHJYFZSA-N
MW491.94 g/mol
LogP3.48
Rot. Bonds5

About 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide

4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide (PubChem CID 137253150) has the molecular formula C25H22ClN5O4 and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide.

Molecular Properties

Compound Name4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide
PubChem CID137253150
Molecular FormulaC25H22ClN5O4
Molecular Weight491.94 g/mol
Exact Mass491.14
IUPAC Name4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide
SMILESC/C(=N\O)NC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C25H22ClN5O4/c1-15(30-35)28-23(32)18-6-4-16(5-7-18)14-31-22(11-17-3-2-10-27-13-17)24(33)29-21-12-19(26)8-9-20(21)25(31)34/h2-10,12-13,22,35H,11,14H2,1H3,(H,29,33)(H,28,30,32)/t22-/m1/s1
InChIKeyWZHYVBQTAWSYJW-JOCHJYFZSA-N
XLogP3.48
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide?
The IUPAC name of 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide (CID 137253150) is 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide.
What is the SMILES notation for 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide?
The canonical SMILES for 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide is C/C(=N\O)NC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1.
What is the InChIKey of 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide?
The InChIKey is WZHYVBQTAWSYJW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClN5O4/c1-15(30-35)28-23(32)18-6-4-16(5-7-18)14-31-22(11-17-3-2-10-27-13-17)24(33)29-21-12-19(26)8-9-20(21)25(31)34/h2-10,12-13,22,35H,11,14H2,1H3,(H,29,33)(H,28,30,32)/t22-/m1/s1.
What are the key properties of 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide?
4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide has a molecular weight of 491.94 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide is sourced from PubChem (CID 137253150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).