4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide

C25H26F2N2O4 — CID 11259600

IUPAC4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1C[C@H](O)CC[C@H]1N=C2c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C25H26F2N2O4/c1-32-21-12-19-17(11-22(21)33-25(26)27)18-10-16(30)8-9-20(18)29-23(19)13-2-4-14(5-3-13)24(31)28-15-6-7-15/h2-5,11-12,15-16,18,20,25,30H,6-10H2,1H3,(H,28,31)/t16-,18-,20-/m1/s1
InChIKeyNVFYVOYKTAOECP-YVWKXTFCSA-N
MW456.49 g/mol
LogP4.04
Rot. Bonds6

About 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide

4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide (PubChem CID 11259600) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
PubChem CID11259600
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1C[C@H](O)CC[C@H]1N=C2c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C25H26F2N2O4/c1-32-21-12-19-17(11-22(21)33-25(26)27)18-10-16(30)8-9-20(18)29-23(19)13-2-4-14(5-3-13)24(31)28-15-6-7-15/h2-5,11-12,15-16,18,20,25,30H,6-10H2,1H3,(H,28,31)/t16-,18-,20-/m1/s1
InChIKeyNVFYVOYKTAOECP-YVWKXTFCSA-N
XLogP4.04
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide with MolForge

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Related Compounds

methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 10320522
6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340978
8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11713373
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518314
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide
CID 69298368
[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 69295955
2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69296026
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
9-ethoxy-8-methoxy-6-[4-(thiadiazol-4-yl)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11690635
4-(3-hydroxy-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)benzonitrile
CID 10473831

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide (CID 11259600) is 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide is COc1cc2c(cc1OC(F)F)[C@H]1C[C@H](O)CC[C@H]1N=C2c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide?
The InChIKey is NVFYVOYKTAOECP-YVWKXTFCSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-32-21-12-19-17(11-22(21)33-25(26)27)18-10-16(30)8-9-20(18)29-23(19)13-2-4-14(5-3-13)24(31)28-15-6-7-15/h2-5,11-12,15-16,18,20,25,30H,6-10H2,1H3,(H,28,31)/t16-,18-,20-/m1/s1.
What are the key properties of 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide?
4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide has a molecular weight of 456.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 11259600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).