(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C35H39FN6O5 — CID 129147551

IUPAC(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(CCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C35H39FN6O5/c36-29-11-9-23(21-30-25-4-1-2-5-26(25)34(46)40-39-30)20-28(29)35(47)42-16-14-41(15-17-42)32(44)7-3-6-31(43)37-12-13-38-33(45)27-19-22-8-10-24(27)18-22/h1-2,4-5,8-11,20,22,24,27H,3,6-7,12-19,21H2,(H,37,43)(H,38,45)(H,40,46)/t22-,24+,27-/m1/s1
InChIKeyKOALEVRTHSOXTL-RWCIVJTCSA-N
MW642.73 g/mol
LogP2.55
Rot. Bonds11

About (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 129147551) has the molecular formula C35H39FN6O5 and a molecular weight of 642.73 g/mol. Its IUPAC name is (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID129147551
Molecular FormulaC35H39FN6O5
Molecular Weight642.73 g/mol
Exact Mass642.30
IUPAC Name(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(CCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C35H39FN6O5/c36-29-11-9-23(21-30-25-4-1-2-5-26(25)34(46)40-39-30)20-28(29)35(47)42-16-14-41(15-17-42)32(44)7-3-6-31(43)37-12-13-38-33(45)27-19-22-8-10-24(27)18-22/h1-2,4-5,8-11,20,22,24,27H,3,6-7,12-19,21H2,(H,37,43)(H,38,45)(H,40,46)/t22-,24+,27-/m1/s1
InChIKeyKOALEVRTHSOXTL-RWCIVJTCSA-N
XLogP2.55
TPSA144.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.73
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
CID 176580894
CID 176580894
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
2-[(1S,2R)-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]acetic acid
CID 167952170
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 129147551) is (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(CCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is KOALEVRTHSOXTL-RWCIVJTCSA-N. The full InChI is InChI=1S/C35H39FN6O5/c36-29-11-9-23(21-30-25-4-1-2-5-26(25)34(46)40-39-30)20-28(29)35(47)42-16-14-41(15-17-42)32(44)7-3-6-31(43)37-12-13-38-33(45)27-19-22-8-10-24(27)18-22/h1-2,4-5,8-11,20,22,24,27H,3,6-7,12-19,21H2,(H,37,43)(H,38,45)(H,40,46)/t22-,24+,27-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 642.73 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 129147551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).