(3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C28H22ClN5O3 — CID 137253147

IUPAC(3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N(Cc2ccc(/C(=N/O)c3ccccn3)cc2)[C@@H]1Cc1ccccn1
InChIInChI=1S/C28H22ClN5O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)34(28(22)36)17-18-7-9-19(10-8-18)26(33-37)23-6-2-4-14-31-23/h1-15,25,37H,16-17H2,(H,32,35)/b33-26-/t25-/m1/s1
InChIKeyREGOXPJRQMCKTG-OOCQWHAFSA-N
MW511.97 g/mol
LogP4.56
Rot. Bonds6

About (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 137253147) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID137253147
Molecular FormulaC28H22ClN5O3
Molecular Weight511.97 g/mol
Exact Mass511.14
IUPAC Name(3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N(Cc2ccc(/C(=N/O)c3ccccn3)cc2)[C@@H]1Cc1ccccn1
InChIInChI=1S/C28H22ClN5O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)34(28(22)36)17-18-7-9-19(10-8-18)26(33-37)23-6-2-4-14-31-23/h1-15,25,37H,16-17H2,(H,32,35)/b33-26-/t25-/m1/s1
InChIKeyREGOXPJRQMCKTG-OOCQWHAFSA-N
XLogP4.56
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 137253147) is (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is O=C1Nc2cc(Cl)ccc2C(=O)N(Cc2ccc(/C(=N/O)c3ccccn3)cc2)[C@@H]1Cc1ccccn1.
What is the InChIKey of (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is REGOXPJRQMCKTG-OOCQWHAFSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)34(28(22)36)17-18-7-9-19(10-8-18)26(33-37)23-6-2-4-14-31-23/h1-15,25,37H,16-17H2,(H,32,35)/b33-26-/t25-/m1/s1.
What are the key properties of (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 511.97 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-chloro-4-[[4-[(Z)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 137253147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).