(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid

C16H24N4O2 — CID 97207949

IUPAC(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid
SMILESCCC/C=C/[C@H](C(=O)O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C16H24N4O2/c1-2-3-4-7-14(15(21)22)19-10-6-11-20(13-12-19)16-17-8-5-9-18-16/h4-5,7-9,14H,2-3,6,10-13H2,1H3,(H,21,22)/b7-4+/t14-/m1/s1
InChIKeyMSFGVOZSYMVACK-BTKRWWFXSA-N
MW304.39 g/mol
LogP1.80
Rot. Bonds6

About (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid

(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid (PubChem CID 97207949) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid
PubChem CID97207949
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid
SMILESCCC/C=C/[C@H](C(=O)O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C16H24N4O2/c1-2-3-4-7-14(15(21)22)19-10-6-11-20(13-12-19)16-17-8-5-9-18-16/h4-5,7-9,14H,2-3,6,10-13H2,1H3,(H,21,22)/b7-4+/t14-/m1/s1
InChIKeyMSFGVOZSYMVACK-BTKRWWFXSA-N
XLogP1.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
ethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoate
CID 78964151
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253
1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride
CID 122160375
N-(2-propoxyethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 121495669
(2S)-N-ethyl-N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 8595023
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 43650100
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 43537360
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97208791
N-(2-methylbutan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 74628749
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid?
The IUPAC name of (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid (CID 97207949) is (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid.
What is the SMILES notation for (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid?
The canonical SMILES for (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid is CCC/C=C/[C@H](C(=O)O)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid?
The InChIKey is MSFGVOZSYMVACK-BTKRWWFXSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-2-3-4-7-14(15(21)22)19-10-6-11-20(13-12-19)16-17-8-5-9-18-16/h4-5,7-9,14H,2-3,6,10-13H2,1H3,(H,21,22)/b7-4+/t14-/m1/s1.
What are the key properties of (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid?
(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid is sourced from PubChem (CID 97207949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).