N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide

C22H23Cl2F2N3O5 — CID 129074122

IUPACN-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
SMILESC=N/C=C(Cl)\C(NC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C1(O)CCCCC1)O2)=C(/C)Cl
InChIInChI=1S/C22H23Cl2F2N3O5/c1-11(23)15(13(24)10-27-2)28-19(30)12-6-7-14(33-21(25)26)17-16(12)29-20(31)18(34-17)22(32)8-4-3-5-9-22/h6-7,10,18,21,32H,2-5,8-9H2,1H3,(H,28,30)(H,29,31)/b13-10+,15-11-
InChIKeyFCOWTSMVSBVILW-RJSPBKBSSA-N
MW518.34 g/mol
LogP4.66
Rot. Bonds7

About N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide

N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide (PubChem CID 129074122) has the molecular formula C22H23Cl2F2N3O5 and a molecular weight of 518.34 g/mol. Its IUPAC name is N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide.

Molecular Properties

Compound NameN-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
PubChem CID129074122
Molecular FormulaC22H23Cl2F2N3O5
Molecular Weight518.34 g/mol
Exact Mass517.10
IUPAC NameN-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
SMILESC=N/C=C(Cl)\C(NC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C1(O)CCCCC1)O2)=C(/C)Cl
InChIInChI=1S/C22H23Cl2F2N3O5/c1-11(23)15(13(24)10-27-2)28-19(30)12-6-7-14(33-21(25)26)17-16(12)29-20(31)18(34-17)22(32)8-4-3-5-9-22/h6-7,10,18,21,32H,2-5,8-9H2,1H3,(H,28,30)(H,29,31)/b13-10+,15-11-
InChIKeyFCOWTSMVSBVILW-RJSPBKBSSA-N
XLogP4.66
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
The IUPAC name of N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide (CID 129074122) is N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide.
What is the SMILES notation for N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
The canonical SMILES for N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide is C=N/C=C(Cl)\C(NC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C1(O)CCCCC1)O2)=C(/C)Cl.
What is the InChIKey of N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
The InChIKey is FCOWTSMVSBVILW-RJSPBKBSSA-N. The full InChI is InChI=1S/C22H23Cl2F2N3O5/c1-11(23)15(13(24)10-27-2)28-19(30)12-6-7-14(33-21(25)26)17-16(12)29-20(31)18(34-17)22(32)8-4-3-5-9-22/h6-7,10,18,21,32H,2-5,8-9H2,1H3,(H,28,30)(H,29,31)/b13-10+,15-11-.
What are the key properties of N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide?
N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide has a molecular weight of 518.34 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2,4-dichloro-1-(methylideneamino)penta-1,3-dien-3-yl]-8-(difluoromethoxy)-2-(1-hydroxycyclohexyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 129074122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).