[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

C32H40F2N4O4 — CID 69295955

IUPAC[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
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)N2CCN(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C32H40F2N4O4/c1-40-28-21-26-25(20-29(28)42-32(33)34)24-4-2-3-5-27(24)35-30(26)22-6-8-23(9-7-22)31(39)38-14-12-36(13-15-38)10-11-37-16-18-41-19-17-37/h6-9,20-21,24,27,32H,2-5,10-19H2,1H3/t24-,27-/m1/s1
InChIKeyHXALQROLBDXJCW-SHQCIBLASA-N
MW582.69 g/mol
LogP4.26
Rot. Bonds8

About [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

[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 (PubChem CID 69295955) has the molecular formula C32H40F2N4O4 and a molecular weight of 582.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69295955
Molecular FormulaC32H40F2N4O4
Molecular Weight582.69 g/mol
Exact Mass582.30
IUPAC Name[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
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)N2CCN(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C32H40F2N4O4/c1-40-28-21-26-25(20-29(28)42-32(33)34)24-4-2-3-5-27(24)35-30(26)22-6-8-23(9-7-22)31(39)38-14-12-36(13-15-38)10-11-37-16-18-41-19-17-37/h6-9,20-21,24,27,32H,2-5,10-19H2,1H3/t24-,27-/m1/s1
InChIKeyHXALQROLBDXJCW-SHQCIBLASA-N
XLogP4.26
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

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
[4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 59006935
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)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11713373
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 10320522
4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
CID 11259600
2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 87927952
[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
CID 11775420
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
CID 140505091
[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-piperidin-1-ylmethanone
CID 19591970

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)N2CCN(CCN3CCOCC3)CC2)cc1.
What is the InChIKey of [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?
The InChIKey is HXALQROLBDXJCW-SHQCIBLASA-N. The full InChI is InChI=1S/C32H40F2N4O4/c1-40-28-21-26-25(20-29(28)42-32(33)34)24-4-2-3-5-27(24)35-30(26)22-6-8-23(9-7-22)31(39)38-14-12-36(13-15-38)10-11-37-16-18-41-19-17-37/h6-9,20-21,24,27,32H,2-5,10-19H2,1H3/t24-,27-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 582.69 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69295955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).