[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C26H27F2N5O4 — CID 140518314

IUPAC[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCn1nnc(-c2ccc(C3=NC4CCC(OC(C)=O)CC4c4cc(OC)c(OC(F)F)cc43)cc2)n1
InChIInChI=1S/C26H27F2N5O4/c1-4-33-31-25(30-32-33)16-7-5-15(6-8-16)24-20-13-23(37-26(27)28)22(35-3)12-18(20)19-11-17(36-14(2)34)9-10-21(19)29-24/h5-8,12-13,17,19,21,26H,4,9-11H2,1-3H3
InChIKeyQRFNSXZBOBZLLD-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.39
Rot. Bonds7

About [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 140518314) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID140518314
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCn1nnc(-c2ccc(C3=NC4CCC(OC(C)=O)CC4c4cc(OC)c(OC(F)F)cc43)cc2)n1
InChIInChI=1S/C26H27F2N5O4/c1-4-33-31-25(30-32-33)16-7-5-15(6-8-16)24-20-13-23(37-26(27)28)22(35-3)12-18(20)19-11-17(36-14(2)34)9-10-21(19)29-24/h5-8,12-13,17,19,21,26H,4,9-11H2,1-3H3
InChIKeyQRFNSXZBOBZLLD-UHFFFAOYSA-N
XLogP4.39
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
8,9-dimethoxy-6-[4-(2-propyltetrazol-5-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11503257
[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10458959
methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 10320522
6-[4-(2-ethyltetrazol-5-yl)phenyl]-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 91046036
[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 86614323
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67341296
4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
CID 11259600
(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
CID 70022894
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867
[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate
CID 90729718
6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340978

Frequently Asked Questions

What is the IUPAC name of [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 140518314) is [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is CCn1nnc(-c2ccc(C3=NC4CCC(OC(C)=O)CC4c4cc(OC)c(OC(F)F)cc43)cc2)n1.
What is the InChIKey of [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is QRFNSXZBOBZLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-4-33-31-25(30-32-33)16-7-5-15(6-8-16)24-20-13-23(37-26(27)28)22(35-3)12-18(20)19-11-17(36-14(2)34)9-10-21(19)29-24/h5-8,12-13,17,19,21,26H,4,9-11H2,1-3H3.
What are the key properties of [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 511.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 140518314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).