3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

C22H19ClN4O4 — CID 14976005

IUPAC3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCc1cc[n+]([O-])cc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,24,28)(H,25,29)
InChIKeyHNPPSEDHJWKRCR-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 14976005) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID14976005
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCc1cc[n+]([O-])cc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,24,28)(H,25,29)
InChIKeyHNPPSEDHJWKRCR-UHFFFAOYSA-N
XLogP3.46
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 14976005) is 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(CCc1cc[n+]([O-])cc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is HNPPSEDHJWKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)31-20)22(29)25-24-21(28)8-5-15-9-11-26(30)12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,24,28)(H,25,29).
What are the key properties of 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 438.87 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 14976005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).