4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C26H29N5O4 — CID 25132261

IUPAC4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C26H29N5O4/c32-24-22-8-2-1-7-21(22)23(27-28-24)18-19-5-3-6-20(17-19)25(33)29-9-4-10-30(12-11-29)26(34)31-13-15-35-16-14-31/h1-3,5-8,17H,4,9-16,18H2,(H,28,32)
InChIKeyONYUSAYXJHUYGG-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.11
Rot. Bonds3

About 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132261) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132261
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C26H29N5O4/c32-24-22-8-2-1-7-21(22)23(27-28-24)18-19-5-3-6-20(17-19)25(33)29-9-4-10-30(12-11-29)26(34)31-13-15-35-16-14-31/h1-3,5-8,17H,4,9-16,18H2,(H,28,32)
InChIKeyONYUSAYXJHUYGG-UHFFFAOYSA-N
XLogP2.11
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25132261) is 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ONYUSAYXJHUYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c32-24-22-8-2-1-7-21(22)23(27-28-24)18-19-5-3-6-20(17-19)25(33)29-9-4-10-30(12-11-29)26(34)31-13-15-35-16-14-31/h1-3,5-8,17H,4,9-16,18H2,(H,28,32).
What are the key properties of 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 475.55 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(morpholine-4-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).