4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one

C20H17ClF3N5O2 — CID 30450826

IUPAC4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H17ClF3N5O2/c21-15-10-12(20(22,23)24)11-25-17(15)28-6-3-7-29(9-8-28)19(31)16-13-4-1-2-5-14(13)18(30)27-26-16/h1-2,4-5,10-11H,3,6-9H2,(H,27,30)
InChIKeyDPPQBEOPPBCXTC-UHFFFAOYSA-N
MW451.84 g/mol
LogP3.34
Rot. Bonds2

About 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one

4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 30450826) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
PubChem CID30450826
Molecular FormulaC20H17ClF3N5O2
Molecular Weight451.84 g/mol
Exact Mass451.10
IUPAC Name4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H17ClF3N5O2/c21-15-10-12(20(22,23)24)11-25-17(15)28-6-3-7-29(9-8-28)19(31)16-13-4-1-2-5-14(13)18(30)27-26-16/h1-2,4-5,10-11H,3,6-9H2,(H,27,30)
InChIKeyDPPQBEOPPBCXTC-UHFFFAOYSA-N
XLogP3.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 4245594
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 30454346
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one (CID 30450826) is 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is DPPQBEOPPBCXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c21-15-10-12(20(22,23)24)11-25-17(15)28-6-3-7-29(9-8-28)19(31)16-13-4-1-2-5-14(13)18(30)27-26-16/h1-2,4-5,10-11H,3,6-9H2,(H,27,30).
What are the key properties of 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one?
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 451.84 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 30450826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).