(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H18ClFN2O2 — CID 81461505

IUPAC(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C14H18ClFN2O2/c15-13-11(3-1-4-12(13)16)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10H2
InChIKeyXPQBFQALAGWEGR-UHFFFAOYSA-N
MW300.76 g/mol
LogP1.62
Rot. Bonds3

About (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 81461505) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID81461505
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(F)c1Cl)N1CCCN(CCO)CC1
InChIInChI=1S/C14H18ClFN2O2/c15-13-11(3-1-4-12(13)16)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10H2
InChIKeyXPQBFQALAGWEGR-UHFFFAOYSA-N
XLogP1.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 81461505) is (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(F)c1Cl)N1CCCN(CCO)CC1.
What is the InChIKey of (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XPQBFQALAGWEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c15-13-11(3-1-4-12(13)16)14(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,19H,2,5-10H2.
What are the key properties of (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 300.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 81461505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).