(5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone

C14H20BrNO3 — CID 164629498

IUPAC(5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone
SMILESCc1oc(Br)cc1C(=O)N1CCC[C@H](CCO)CC1
InChIInChI=1S/C14H20BrNO3/c1-10-12(9-13(15)19-10)14(18)16-6-2-3-11(4-7-16)5-8-17/h9,11,17H,2-8H2,1H3/t11-/m0/s1
InChIKeyDDBLEOKRCSYDEY-NSHDSACASA-N
MW330.22 g/mol
LogP2.98
Rot. Bonds3

About (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone

(5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone (PubChem CID 164629498) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone
PubChem CID164629498
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name(5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone
SMILESCc1oc(Br)cc1C(=O)N1CCC[C@H](CCO)CC1
InChIInChI=1S/C14H20BrNO3/c1-10-12(9-13(15)19-10)14(18)16-6-2-3-11(4-7-16)5-8-17/h9,11,17H,2-8H2,1H3/t11-/m0/s1
InChIKeyDDBLEOKRCSYDEY-NSHDSACASA-N
XLogP2.98
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone?
The IUPAC name of (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone (CID 164629498) is (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone is Cc1oc(Br)cc1C(=O)N1CCC[C@H](CCO)CC1.
What is the InChIKey of (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone?
The InChIKey is DDBLEOKRCSYDEY-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10-12(9-13(15)19-10)14(18)16-6-2-3-11(4-7-16)5-8-17/h9,11,17H,2-8H2,1H3/t11-/m0/s1.
What are the key properties of (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone?
(5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone has a molecular weight of 330.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylfuran-3-yl)-[(4S)-4-(2-hydroxyethyl)azepan-1-yl]methanone is sourced from PubChem (CID 164629498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).