4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide

C29H35F2N3O4 — CID 69298368

IUPAC4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)NCCCC2COCCN2)cc1
InChIInChI=1S/C29H35F2N3O4/c1-36-25-16-23-22(15-26(25)38-29(30)31)21-6-2-3-7-24(21)34-27(23)18-8-10-19(11-9-18)28(35)33-12-4-5-20-17-37-14-13-32-20/h8-11,15-16,20-21,24,29,32H,2-7,12-14,17H2,1H3,(H,33,35)/t20?,21-,24-/m1/s1
InChIKeyDPGFKWVQUPYQMQ-RKSSIALMSA-N
MW527.61 g/mol
LogP4.67
Rot. Bonds9

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

4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide (PubChem CID 69298368) has the molecular formula C29H35F2N3O4 and a molecular weight of 527.61 g/mol. Its IUPAC name is 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide
PubChem CID69298368
Molecular FormulaC29H35F2N3O4
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Name4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide
SMILESCOc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)NCCCC2COCCN2)cc1
InChIInChI=1S/C29H35F2N3O4/c1-36-25-16-23-22(15-26(25)38-29(30)31)21-6-2-3-7-24(21)34-27(23)18-8-10-19(11-9-18)28(35)33-12-4-5-20-17-37-14-13-32-20/h8-11,15-16,20-21,24,29,32H,2-7,12-14,17H2,1H3,(H,33,35)/t20?,21-,24-/m1/s1
InChIKeyDPGFKWVQUPYQMQ-RKSSIALMSA-N
XLogP4.67
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-N-(3-morpholin-3-ylpropyl)benzamide?
The IUPAC name of 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide (CID 69298368) is 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide.
What is the SMILES notation for 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide?
The canonical SMILES for 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide is COc1cc2c(cc1OC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(C(=O)NCCCC2COCCN2)cc1.
What is the InChIKey of 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide?
The InChIKey is DPGFKWVQUPYQMQ-RKSSIALMSA-N. The full InChI is InChI=1S/C29H35F2N3O4/c1-36-25-16-23-22(15-26(25)38-29(30)31)21-6-2-3-7-24(21)34-27(23)18-8-10-19(11-9-18)28(35)33-12-4-5-20-17-37-14-13-32-20/h8-11,15-16,20-21,24,29,32H,2-7,12-14,17H2,1H3,(H,33,35)/t20?,21-,24-/m1/s1.
What are the key properties of 4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide?
4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-(3-morpholin-3-ylpropyl)benzamide has a molecular weight of 527.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N-(3-morpholin-3-ylpropyl)benzamide is sourced from PubChem (CID 69298368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).