N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane

C33H40F2N4O4 — CID 145142611

IUPACN-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane
SMILESC=CC(=O)NC(/C=N/C)=C(/C)c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=C)C21CC1.CC1CCOCC1
InChIInChI=1S/C27H28F2N4O3.C6H12O/c1-7-23(34)32-20(13-30-4)15(2)19-10-18-17(12-31-19)14-33(16(3)27(18)8-9-27)26-24(28)21(35-5)11-22(36-6)25(26)29;1-6-2-4-7-5-3-6/h7,10-13H,1,3,8-9,14H2,2,4-6H3,(H,32,34);6H,2-5H2,1H3/b20-15-,30-13+;
InChIKeyMRCLSQIGUNDQHT-WMYRXZLISA-N
MW594.70 g/mol
LogP6.11
Rot. Bonds7

About N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane

N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane (PubChem CID 145142611) has the molecular formula C33H40F2N4O4 and a molecular weight of 594.70 g/mol. Its IUPAC name is N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane.

Molecular Properties

Compound NameN-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane
PubChem CID145142611
Molecular FormulaC33H40F2N4O4
Molecular Weight594.70 g/mol
Exact Mass594.30
IUPAC NameN-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane
SMILESC=CC(=O)NC(/C=N/C)=C(/C)c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=C)C21CC1.CC1CCOCC1
InChIInChI=1S/C27H28F2N4O3.C6H12O/c1-7-23(34)32-20(13-30-4)15(2)19-10-18-17(12-31-19)14-33(16(3)27(18)8-9-27)26-24(28)21(35-5)11-22(36-6)25(26)29;1-6-2-4-7-5-3-6/h7,10-13H,1,3,8-9,14H2,2,4-6H3,(H,32,34);6H,2-5H2,1H3/b20-15-,30-13+;
InChIKeyMRCLSQIGUNDQHT-WMYRXZLISA-N
XLogP6.11
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane?
The IUPAC name of N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane (CID 145142611) is N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane.
What is the SMILES notation for N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane?
The canonical SMILES for N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane is C=CC(=O)NC(/C=N/C)=C(/C)c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=C)C21CC1.CC1CCOCC1.
What is the InChIKey of N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane?
The InChIKey is MRCLSQIGUNDQHT-WMYRXZLISA-N. The full InChI is InChI=1S/C27H28F2N4O3.C6H12O/c1-7-23(34)32-20(13-30-4)15(2)19-10-18-17(12-31-19)14-33(16(3)27(18)8-9-27)26-24(28)21(35-5)11-22(36-6)25(26)29;1-6-2-4-7-5-3-6/h7,10-13H,1,3,8-9,14H2,2,4-6H3,(H,32,34);6H,2-5H2,1H3/b20-15-,30-13+;.
What are the key properties of N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane?
N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane has a molecular weight of 594.70 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-methylidenespiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-methyliminobut-2-en-2-yl]prop-2-enamide;4-methyloxane is sourced from PubChem (CID 145142611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).