N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C33H39FN4O3 — CID 57406443

IUPACN-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)C3CC3)CC2)CC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C33H39FN4O3/c34-29-16-9-22(19-30-26-3-1-2-4-27(26)33(41)38-37-30)18-28(29)32(40)36-25-14-7-21(8-15-25)17-20-5-12-24(13-6-20)35-31(39)23-10-11-23/h1-4,9,16,18,20-21,23-25H,5-8,10-15,17,19H2,(H,35,39)(H,36,40)(H,38,41)
InChIKeyPIXSAFXATHNRRA-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.42
Rot. Bonds8

About N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 57406443) has the molecular formula C33H39FN4O3 and a molecular weight of 558.70 g/mol. Its IUPAC name is N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID57406443
Molecular FormulaC33H39FN4O3
Molecular Weight558.70 g/mol
Exact Mass558.30
IUPAC NameN-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESO=C(NC1CCC(CC2CCC(NC(=O)C3CC3)CC2)CC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C33H39FN4O3/c34-29-16-9-22(19-30-26-3-1-2-4-27(26)33(41)38-37-30)18-28(29)32(40)36-25-14-7-21(8-15-25)17-20-5-12-24(13-6-20)35-31(39)23-10-11-23/h1-4,9,16,18,20-21,23-25H,5-8,10-15,17,19H2,(H,35,39)(H,36,40)(H,38,41)
InChIKeyPIXSAFXATHNRRA-UHFFFAOYSA-N
XLogP5.42
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide with MolForge

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Related Compounds

2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 153339035
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
2-fluoro-N-[2-(oxan-4-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 166090263
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 166090180
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-(3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 71678829

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 57406443) is N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is O=C(NC1CCC(CC2CCC(NC(=O)C3CC3)CC2)CC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is PIXSAFXATHNRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O3/c34-29-16-9-22(19-30-26-3-1-2-4-27(26)33(41)38-37-30)18-28(29)32(40)36-25-14-7-21(8-15-25)17-20-5-12-24(13-6-20)35-31(39)23-10-11-23/h1-4,9,16,18,20-21,23-25H,5-8,10-15,17,19H2,(H,35,39)(H,36,40)(H,38,41).
What are the key properties of N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 558.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 57406443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).