ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate

C21H20ClN3O5 — CID 23289876

IUPACethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3OCc3cc([N+](=O)[O-])cnc32)CC1
InChIInChI=1S/C21H20ClN3O5/c1-2-29-21(26)24-7-5-13(6-8-24)19-17-4-3-15(22)10-18(17)30-12-14-9-16(25(27)28)11-23-20(14)19/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyQZMXOXPWJHGGON-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.59
Rot. Bonds2

About ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate

ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate (PubChem CID 23289876) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate
PubChem CID23289876
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Nameethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3OCc3cc([N+](=O)[O-])cnc32)CC1
InChIInChI=1S/C21H20ClN3O5/c1-2-29-21(26)24-7-5-13(6-8-24)19-17-4-3-15(22)10-18(17)30-12-14-9-16(25(27)28)11-23-20(14)19/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyQZMXOXPWJHGGON-UHFFFAOYSA-N
XLogP4.59
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate (CID 23289876) is ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3OCc3cc([N+](=O)[O-])cnc32)CC1.
What is the InChIKey of ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate?
The InChIKey is QZMXOXPWJHGGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-2-29-21(26)24-7-5-13(6-8-24)19-17-4-3-15(22)10-18(17)30-12-14-9-16(25(27)28)11-23-20(14)19/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate?
ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate has a molecular weight of 429.86 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-chloro-3-nitro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 23289876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).