N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

C19H17N3O3 — CID 29478544

IUPACN-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O3/c23-18-15-7-3-2-6-14(15)17(21-22-18)19(24)20-10-12-9-13-5-1-4-8-16(13)25-11-12/h1-8,12H,9-11H2,(H,20,24)(H,22,23)/t12-/m1/s1
InChIKeySEQCIQXPRULKEW-GFCCVEGCSA-N
MW335.36 g/mol
LogP1.90
Rot. Bonds3

About N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 29478544) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID29478544
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O3/c23-18-15-7-3-2-6-14(15)17(21-22-18)19(24)20-10-12-9-13-5-1-4-8-16(13)25-11-12/h1-8,12H,9-11H2,(H,20,24)(H,22,23)/t12-/m1/s1
InChIKeySEQCIQXPRULKEW-GFCCVEGCSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-oxo-N-(piperidin-3-ylmethyl)-3H-phthalazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 29478544) is N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(NC[C@@H]1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is SEQCIQXPRULKEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18-15-7-3-2-6-14(15)17(21-22-18)19(24)20-10-12-9-13-5-1-4-8-16(13)25-11-12/h1-8,12H,9-11H2,(H,20,24)(H,22,23)/t12-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 29478544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).