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

C30H36F2N4O4 — CID 69296026

IUPAC2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1
InChIInChI=1S/C30H36F2N4O4/c1-34(2)27(37)18-35-12-14-36(15-13-35)29(38)20-10-8-19(9-11-20)28-23-17-25(39-3)26(40-30(31)32)16-22(23)21-6-4-5-7-24(21)33-28/h8-11,16-17,21,24,30H,4-7,12-15,18H2,1-3H3/t21-,24-/m1/s1
InChIKeyCWTCPNNYFXAIFZ-ZJSXRUAMSA-N
MW554.64 g/mol
LogP4.02
Rot. Bonds7

About 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

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 (PubChem CID 69296026) has the molecular formula C30H36F2N4O4 and a molecular weight of 554.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID69296026
Molecular FormulaC30H36F2N4O4
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1
InChIInChI=1S/C30H36F2N4O4/c1-34(2)27(37)18-35-12-14-36(15-13-35)29(38)20-10-8-19(9-11-20)28-23-17-25(39-3)26(40-30(31)32)16-22(23)21-6-4-5-7-24(21)33-28/h8-11,16-17,21,24,30H,4-7,12-15,18H2,1-3H3/t21-,24-/m1/s1
InChIKeyCWTCPNNYFXAIFZ-ZJSXRUAMSA-N
XLogP4.02
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is CWTCPNNYFXAIFZ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C30H36F2N4O4/c1-34(2)27(37)18-35-12-14-36(15-13-35)29(38)20-10-8-19(9-11-20)28-23-17-25(39-3)26(40-30(31)32)16-22(23)21-6-4-5-7-24(21)33-28/h8-11,16-17,21,24,30H,4-7,12-15,18H2,1-3H3/t21-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69296026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).