tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

C27H31ClFN3O3 — CID 167135181

IUPACtert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILES[H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2C(=O)OC(C)(C)C)CCC
InChIInChI=1S/C27H31ClFN3O3/c1-6-8-17(16-30)13-18(7-2)20-15-23(21-14-19(28)9-10-22(21)29)31-25-24(20)34-12-11-32(25)26(33)35-27(3,4)5/h7,9-10,13-16,30H,6,8,11-12H2,1-5H3/b17-13-,18-7+,30-16+
InChIKeyULMNNPMUSVCQSF-DZSXFAOOSA-N
MW500.01 g/mol
LogP7.45
Rot. Bonds6

About tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate

tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 167135181) has the molecular formula C27H31ClFN3O3 and a molecular weight of 500.01 g/mol. Its IUPAC name is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID167135181
Molecular FormulaC27H31ClFN3O3
Molecular Weight500.01 g/mol
Exact Mass499.20
IUPAC Nametert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
SMILES[H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2C(=O)OC(C)(C)C)CCC
InChIInChI=1S/C27H31ClFN3O3/c1-6-8-17(16-30)13-18(7-2)20-15-23(21-14-19(28)9-10-22(21)29)31-25-24(20)34-12-11-32(25)26(33)35-27(3,4)5/h7,9-10,13-16,30H,6,8,11-12H2,1-5H3/b17-13-,18-7+,30-16+
InChIKeyULMNNPMUSVCQSF-DZSXFAOOSA-N
XLogP7.45
TPSA75.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate (CID 167135181) is tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is [H]/N=C/C(=C\C(=C/C)c1cc(-c2cc(Cl)ccc2F)nc2c1OCCN2C(=O)OC(C)(C)C)CCC.
What is the InChIKey of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is ULMNNPMUSVCQSF-DZSXFAOOSA-N. The full InChI is InChI=1S/C27H31ClFN3O3/c1-6-8-17(16-30)13-18(7-2)20-15-23(21-14-19(28)9-10-22(21)29)31-25-24(20)34-12-11-32(25)26(33)35-27(3,4)5/h7,9-10,13-16,30H,6,8,11-12H2,1-5H3/b17-13-,18-7+,30-16+.
What are the key properties of tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate?
tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 500.01 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-chloro-2-fluorophenyl)-8-[(2E,4Z)-5-methanimidoylocta-2,4-dien-3-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 167135181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).