1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea

C23H38FN5O2 — CID 52518349

IUPAC1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
SMILESCC(C)CC(CNC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1)N1CCOCC1
InChIInChI=1S/C23H38FN5O2/c1-18(2)15-20(28-11-13-31-14-12-28)17-25-23(30)26-19-5-6-22(21(24)16-19)29-8-4-7-27(3)9-10-29/h5-6,16,18,20H,4,7-15,17H2,1-3H3,(H2,25,26,30)
InChIKeyBEFQYKLDDXKGGU-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.84
Rot. Bonds7

About 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea

1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea (PubChem CID 52518349) has the molecular formula C23H38FN5O2 and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
PubChem CID52518349
Molecular FormulaC23H38FN5O2
Molecular Weight435.59 g/mol
Exact Mass435.30
IUPAC Name1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea
SMILESCC(C)CC(CNC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1)N1CCOCC1
InChIInChI=1S/C23H38FN5O2/c1-18(2)15-20(28-11-13-31-14-12-28)17-25-23(30)26-19-5-6-22(21(24)16-19)29-8-4-7-27(3)9-10-29/h5-6,16,18,20H,4,7-15,17H2,1-3H3,(H2,25,26,30)
InChIKeyBEFQYKLDDXKGGU-UHFFFAOYSA-N
XLogP2.84
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methyl-2-morpholin-4-ylpentyl)urea
CID 55520723
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 47092725
N-[2-methoxy-4-[(4-methyl-2-morpholin-4-ylpentyl)carbamoylamino]phenyl]acetamide
CID 55744114
4-[(4-methyl-2-morpholin-4-ylpentyl)carbamoylamino]-N-prop-2-enylbenzamide
CID 55834797
1-[4-(1-methylimidazole-2-carbonyl)phenyl]-3-[(2R)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 52516653
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935688
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 51118030
2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate;hydrochloride
CID 47002515
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
1-(3-fluoro-4-piperidin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 11718559

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea?
The IUPAC name of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea (CID 52518349) is 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea is CC(C)CC(CNC(=O)Nc1ccc(N2CCCN(C)CC2)c(F)c1)N1CCOCC1.
What is the InChIKey of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea?
The InChIKey is BEFQYKLDDXKGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2/c1-18(2)15-20(28-11-13-31-14-12-28)17-25-23(30)26-19-5-6-22(21(24)16-19)29-8-4-7-27(3)9-10-29/h5-6,16,18,20H,4,7-15,17H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea?
1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea has a molecular weight of 435.59 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-[(2S)-4-methyl-2-morpholin-4-ylpentyl]urea is sourced from PubChem (CID 52518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).