(8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile

C30H32Cl2FN5O2 — CID 166462275

IUPAC(8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile
SMILES[H]/N=C(C1=C/C(C#N)=C/OC2(CC/C(C)=C/1)CCN(CC)CC2)\c1cc(OCc2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C30H32Cl2FN5O2/c1-3-38-10-8-30(9-11-38)7-6-19(2)12-21(13-20(15-34)17-40-30)28(36)23-14-22(4-5-26(23)35)39-18-24-25(31)16-37-29(33)27(24)32/h4-5,12-14,16-17,36H,3,6-11,18,35H2,1-2H3/b19-12+,20-17-,21-13+,36-28-
InChIKeyAOTXIUFJGHLTBB-SKKFZHITSA-N
MW584.52 g/mol
LogP7.00
Rot. Bonds6

About (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile

(8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile (PubChem CID 166462275) has the molecular formula C30H32Cl2FN5O2 and a molecular weight of 584.52 g/mol. Its IUPAC name is (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile.

Molecular Properties

Compound Name(8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile
PubChem CID166462275
Molecular FormulaC30H32Cl2FN5O2
Molecular Weight584.52 g/mol
Exact Mass583.19
IUPAC Name(8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile
SMILES[H]/N=C(C1=C/C(C#N)=C/OC2(CC/C(C)=C/1)CCN(CC)CC2)\c1cc(OCc2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C30H32Cl2FN5O2/c1-3-38-10-8-30(9-11-38)7-6-19(2)12-21(13-20(15-34)17-40-30)28(36)23-14-22(4-5-26(23)35)39-18-24-25(31)16-37-29(33)27(24)32/h4-5,12-14,16-17,36H,3,6-11,18,35H2,1-2H3/b19-12+,20-17-,21-13+,36-28-
InChIKeyAOTXIUFJGHLTBB-SKKFZHITSA-N
XLogP7.00
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile?
The IUPAC name of (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile (CID 166462275) is (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile.
What is the SMILES notation for (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile?
The canonical SMILES for (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile is [H]/N=C(C1=C/C(C#N)=C/OC2(CC/C(C)=C/1)CCN(CC)CC2)\c1cc(OCc2c(Cl)cnc(F)c2Cl)ccc1N.
What is the InChIKey of (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile?
The InChIKey is AOTXIUFJGHLTBB-SKKFZHITSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O2/c1-3-38-10-8-30(9-11-38)7-6-19(2)12-21(13-20(15-34)17-40-30)28(36)23-14-22(4-5-26(23)35)39-18-24-25(31)16-37-29(33)27(24)32/h4-5,12-14,16-17,36H,3,6-11,18,35H2,1-2H3/b19-12+,20-17-,21-13+,36-28-.
What are the key properties of (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile?
(8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile has a molecular weight of 584.52 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,10E,12E)-11-[2-amino-5-[(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-3-ethyl-13-methyl-7-oxa-3-azaspiro[5.9]pentadeca-8,10,12-triene-9-carbonitrile is sourced from PubChem (CID 166462275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).