8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide

C18H22BClF2N2O2 — CID 174014228

IUPAC8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
SMILESCOCCc1cc(C(=O)NCB2CCCC(F)(F)C2)c2c(Cl)cccn12
InChIInChI=1S/C18H22BClF2N2O2/c1-26-9-5-13-10-14(16-15(20)4-2-8-24(13)16)17(25)23-12-19-7-3-6-18(21,22)11-19/h2,4,8,10H,3,5-7,9,11-12H2,1H3,(H,23,25)
InChIKeyOPJOMIGWVPPIDX-UHFFFAOYSA-N
MW382.65 g/mol
LogP3.97
Rot. Bonds6

About 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide

8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide (PubChem CID 174014228) has the molecular formula C18H22BClF2N2O2 and a molecular weight of 382.65 g/mol. Its IUPAC name is 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
PubChem CID174014228
Molecular FormulaC18H22BClF2N2O2
Molecular Weight382.65 g/mol
Exact Mass382.14
IUPAC Name8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
SMILESCOCCc1cc(C(=O)NCB2CCCC(F)(F)C2)c2c(Cl)cccn12
InChIInChI=1S/C18H22BClF2N2O2/c1-26-9-5-13-10-14(16-15(20)4-2-8-24(13)16)17(25)23-12-19-7-3-6-18(21,22)11-19/h2,4,8,10H,3,5-7,9,11-12H2,1H3,(H,23,25)
InChIKeyOPJOMIGWVPPIDX-UHFFFAOYSA-N
XLogP3.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118693014
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone
CID 145010898
8-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118861259
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(2-methoxyethyl)-8-methylindolizine-1-carboxamide
CID 118861251
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
CID 145010897
(E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one
CID 167131685
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
CID 145010917
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-[(1R)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-[(1S)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-[(1S)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 158439027
8-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(oxolan-3-ylmethyl)indolizine-1-carboxamide
CID 118693032
8-chloro-N-[(4,4-difluorocyclohexyl)methyl]-3-(1-hydroxypropan-2-yl)indolizine-1-carboxamide
CID 118861342
1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
CID 167131653
(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
CID 167131602

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The IUPAC name of 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide (CID 174014228) is 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide.
What is the SMILES notation for 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The canonical SMILES for 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide is COCCc1cc(C(=O)NCB2CCCC(F)(F)C2)c2c(Cl)cccn12.
What is the InChIKey of 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The InChIKey is OPJOMIGWVPPIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BClF2N2O2/c1-26-9-5-13-10-14(16-15(20)4-2-8-24(13)16)17(25)23-12-19-7-3-6-18(21,22)11-19/h2,4,8,10H,3,5-7,9,11-12H2,1H3,(H,23,25).
What are the key properties of 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide has a molecular weight of 382.65 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide is sourced from PubChem (CID 174014228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).