2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one

C25H29N5O4 — CID 26139973

IUPAC2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
SMILESCC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1=O
InChIInChI=1S/C25H29N5O4/c1-17(2)12-29-13-19(34-16-18-7-6-10-26-11-18)14-30(15-22(29)31)25(33)23-20-8-4-5-9-21(20)24(32)28(3)27-23/h4-11,17,19H,12-16H2,1-3H3/t19-/m0/s1
InChIKeyPMNDCTDCKLBAQQ-IBGZPJMESA-N
MW463.54 g/mol
LogP1.85
Rot. Bonds6

About 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one

2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one (PubChem CID 26139973) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
PubChem CID26139973
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one
SMILESCC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1=O
InChIInChI=1S/C25H29N5O4/c1-17(2)12-29-13-19(34-16-18-7-6-10-26-11-18)14-30(15-22(29)31)25(33)23-20-8-4-5-9-21(20)24(32)28(3)27-23/h4-11,17,19H,12-16H2,1-3H3/t19-/m0/s1
InChIKeyPMNDCTDCKLBAQQ-IBGZPJMESA-N
XLogP1.85
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
(6S)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26135968
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
CID 45160634
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45160308
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one (CID 26139973) is 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one is CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1=O.
What is the InChIKey of 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one?
The InChIKey is PMNDCTDCKLBAQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N5O4/c1-17(2)12-29-13-19(34-16-18-7-6-10-26-11-18)14-30(15-22(29)31)25(33)23-20-8-4-5-9-21(20)24(32)28(3)27-23/h4-11,17,19H,12-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one?
2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one has a molecular weight of 463.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(6S)-4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 26139973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).