N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide

C27H31F3N4O3 — CID 76524802

IUPACN-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide
SMILESCCN(CCNC(=O)c1c(F)cccc1F)C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C27H31F3N4O3/c1-2-34(13-12-31-26(36)24-21(29)8-5-9-22(24)30)27(37)19-14-16(10-11-20(19)28)15-23-17-6-3-4-7-18(17)25(35)33-32-23/h5,8-11,14,17-18,23,32H,2-4,6-7,12-13,15H2,1H3,(H,31,36)(H,33,35)
InChIKeyMBAVIQUZMOJVOG-UHFFFAOYSA-N
MW516.56 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide

N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide (PubChem CID 76524802) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide
PubChem CID76524802
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC NameN-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide
SMILESCCN(CCNC(=O)c1c(F)cccc1F)C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C27H31F3N4O3/c1-2-34(13-12-31-26(36)24-21(29)8-5-9-22(24)30)27(37)19-14-16(10-11-20(19)28)15-23-17-6-3-4-7-18(17)25(35)33-32-23/h5,8-11,14,17-18,23,32H,2-4,6-7,12-13,15H2,1H3,(H,31,36)(H,33,35)
InChIKeyMBAVIQUZMOJVOG-UHFFFAOYSA-N
XLogP3.35
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide (CID 76524802) is N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide is CCN(CCNC(=O)c1c(F)cccc1F)C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F.
What is the InChIKey of N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide?
The InChIKey is MBAVIQUZMOJVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-2-34(13-12-31-26(36)24-21(29)8-5-9-22(24)30)27(37)19-14-16(10-11-20(19)28)15-23-17-6-3-4-7-18(17)25(35)33-32-23/h5,8-11,14,17-18,23,32H,2-4,6-7,12-13,15H2,1H3,(H,31,36)(H,33,35).
What are the key properties of N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide?
N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide has a molecular weight of 516.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[2-fluoro-5-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 76524802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).