[(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid

C21H27BClN3O3 — CID 59952555

IUPAC[(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid
SMILESCOCC[C@H]1CN(C2c3ccc(Cl)cc3OCc3cccnc32)CCN1B(C)O
InChIInChI=1S/C21H27BClN3O3/c1-22(27)26-10-9-25(13-17(26)7-11-28-2)21-18-6-5-16(23)12-19(18)29-14-15-4-3-8-24-20(15)21/h3-6,8,12,17,21,27H,7,9-11,13-14H2,1-2H3/t17-,21?/m0/s1
InChIKeyBERGXTAWMTYIAY-PBVYKCSPSA-N
MW415.73 g/mol
LogP2.85
Rot. Bonds5

About [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid

[(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid (PubChem CID 59952555) has the molecular formula C21H27BClN3O3 and a molecular weight of 415.73 g/mol. Its IUPAC name is [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid
PubChem CID59952555
Molecular FormulaC21H27BClN3O3
Molecular Weight415.73 g/mol
Exact Mass415.18
IUPAC Name[(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid
SMILESCOCC[C@H]1CN(C2c3ccc(Cl)cc3OCc3cccnc32)CCN1B(C)O
InChIInChI=1S/C21H27BClN3O3/c1-22(27)26-10-9-25(13-17(26)7-11-28-2)21-18-6-5-16(23)12-19(18)29-14-15-4-3-8-24-20(15)21/h3-6,8,12,17,21,27H,7,9-11,13-14H2,1-2H3/t17-,21?/m0/s1
InChIKeyBERGXTAWMTYIAY-PBVYKCSPSA-N
XLogP2.85
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid (CID 59952555) is [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid is COCC[C@H]1CN(C2c3ccc(Cl)cc3OCc3cccnc32)CCN1B(C)O.
What is the InChIKey of [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid?
The InChIKey is BERGXTAWMTYIAY-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H27BClN3O3/c1-22(27)26-10-9-25(13-17(26)7-11-28-2)21-18-6-5-16(23)12-19(18)29-14-15-4-3-8-24-20(15)21/h3-6,8,12,17,21,27H,7,9-11,13-14H2,1-2H3/t17-,21?/m0/s1.
What are the key properties of [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid?
[(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid has a molecular weight of 415.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)-2-(2-methoxyethyl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 59952555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).