(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea

C17H21ClFN3O6 — CID 158993144

IUPAC(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
SMILESNC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H17ClFN3O2.C4H4O4/c14-10-5-8(1-2-11(10)15)12-9(7-18-13(16)19)6-17-3-4-20-12;5-3(6)1-2-4(7)8/h1-2,5,9,12,17H,3-4,6-7H2,(H3,16,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12-;/m0./s1
InChIKeyJQKKOIFMOPGQQN-YBGUYBTCSA-N
MW417.82 g/mol
LogP1.14
Rot. Bonds5

About (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea

(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea (PubChem CID 158993144) has the molecular formula C17H21ClFN3O6 and a molecular weight of 417.82 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
PubChem CID158993144
Molecular FormulaC17H21ClFN3O6
Molecular Weight417.82 g/mol
Exact Mass417.11
IUPAC Name(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
SMILESNC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H17ClFN3O2.C4H4O4/c14-10-5-8(1-2-11(10)15)12-9(7-18-13(16)19)6-17-3-4-20-12;5-3(6)1-2-4(7)8/h1-2,5,9,12,17H,3-4,6-7H2,(H3,16,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12-;/m0./s1
InChIKeyJQKKOIFMOPGQQN-YBGUYBTCSA-N
XLogP1.14
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea with MolForge

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Launch Full Analysis

Related Compounds

7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
CID 66975284
N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
CID 66975643
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
The IUPAC name of (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea (CID 158993144) is (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea.
What is the SMILES notation for (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
The canonical SMILES for (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea is NC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
The InChIKey is JQKKOIFMOPGQQN-YBGUYBTCSA-N. The full InChI is InChI=1S/C13H17ClFN3O2.C4H4O4/c14-10-5-8(1-2-11(10)15)12-9(7-18-13(16)19)6-17-3-4-20-12;5-3(6)1-2-4(7)8/h1-2,5,9,12,17H,3-4,6-7H2,(H3,16,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t9-,12-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea has a molecular weight of 417.82 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea is sourced from PubChem (CID 158993144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).