N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

C19H17N3O3 — CID 99946586

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NC[C@H]1OCCc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O3/c23-18-15-8-4-3-7-14(15)17(21-22-18)19(24)20-11-16-13-6-2-1-5-12(13)9-10-25-16/h1-8,16H,9-11H2,(H,20,24)(H,22,23)/t16-/m1/s1
InChIKeyXECOLWOYMOGRGU-MRXNPFEDSA-N
MW335.36 g/mol
LogP1.97
Rot. Bonds3

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 99946586) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID99946586
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NC[C@H]1OCCc2ccccc21)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O3/c23-18-15-8-4-3-7-14(15)17(21-22-18)19(24)20-11-16-13-6-2-1-5-12(13)9-10-25-16/h1-8,16H,9-11H2,(H,20,24)(H,22,23)/t16-/m1/s1
InChIKeyXECOLWOYMOGRGU-MRXNPFEDSA-N
XLogP1.97
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 154806392
3-amino-4-chloro-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1H-pyrazole-5-carboxamide
CID 99927502
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-phthalazine-1-carboxamide
CID 5094185
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29478544
4-oxo-N-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)-3H-phthalazine-1-carboxamide
CID 86769560
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99930525
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 97155095
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 99990409
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 97110219

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 99946586) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(NC[C@H]1OCCc2ccccc21)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is XECOLWOYMOGRGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18-15-8-4-3-7-14(15)17(21-22-18)19(24)20-11-16-13-6-2-1-5-12(13)9-10-25-16/h1-8,16H,9-11H2,(H,20,24)(H,22,23)/t16-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 99946586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).