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2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform

C30H29F5N4O4 — CID 177030030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform
SMILESFC(F)F.O=C(NC(Cc1cccc(CC2=c3ccccc3=CNN2)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F
InChIInChI=1S/C29H28F2N4O4.CHF3/c30-23-15-21(35-8-10-39-11-9-35)16-24(31)27(23)28(36)33-26(29(37)38)14-19-5-3-4-18(12-19)13-25-22-7-2-1-6-20(22)17-32-34-25;2-1(3)4/h1-7,12,15-17,26,32,34H,8-11,13-14H2,(H,33,36)(H,37,38);1H
InChIKeyDTWJPSDVZVLNRV-UHFFFAOYSA-N
MW604.58 g/mol
LogP2.60
Rot. Bonds8

About 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform

2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform (PubChem CID 177030030) has the molecular formula C30H29F5N4O4 and a molecular weight of 604.58 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform
PubChem CID177030030
Molecular FormulaC30H29F5N4O4
Molecular Weight604.58 g/mol
Exact Mass604.21
IUPAC Name2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform
SMILESFC(F)F.O=C(NC(Cc1cccc(CC2=c3ccccc3=CNN2)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F
InChIInChI=1S/C29H28F2N4O4.CHF3/c30-23-15-21(35-8-10-39-11-9-35)16-24(31)27(23)28(36)33-26(29(37)38)14-19-5-3-4-18(12-19)13-25-22-7-2-1-6-20(22)17-32-34-25;2-1(3)4/h1-7,12,15-17,26,32,34H,8-11,13-14H2,(H,33,36)(H,37,38);1H
InChIKeyDTWJPSDVZVLNRV-UHFFFAOYSA-N
XLogP2.60
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform?
The IUPAC name of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform (CID 177030030) is 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform.
What is the SMILES notation for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform?
The canonical SMILES for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform is FC(F)F.O=C(NC(Cc1cccc(CC2=c3ccccc3=CNN2)c1)C(=O)O)c1c(F)cc(N2CCOCC2)cc1F.
What is the InChIKey of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform?
The InChIKey is DTWJPSDVZVLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O4.CHF3/c30-23-15-21(35-8-10-39-11-9-35)16-24(31)27(23)28(36)33-26(29(37)38)14-19-5-3-4-18(12-19)13-25-22-7-2-1-6-20(22)17-32-34-25;2-1(3)4/h1-7,12,15-17,26,32,34H,8-11,13-14H2,(H,33,36)(H,37,38);1H.
What are the key properties of 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform?
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform has a molecular weight of 604.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform is sourced from PubChem (CID 177030030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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