N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide

C21H23BrN2O2 — CID 52533059

IUPACN-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(N[C@H]1CCOc2ccc(Br)cc21)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H23BrN2O2/c22-17-6-7-20-18(13-17)19(8-11-26-20)23-21(25)16-5-3-4-15(12-16)14-24-9-1-2-10-24/h3-7,12-13,19H,1-2,8-11,14H2,(H,23,25)/t19-/m0/s1
InChIKeyFJQFKNKGXKJIRX-IBGZPJMESA-N
MW415.33 g/mol
LogP4.30
Rot. Bonds4

About N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide

N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 52533059) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID52533059
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC NameN-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(N[C@H]1CCOc2ccc(Br)cc21)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H23BrN2O2/c22-17-6-7-20-18(13-17)19(8-11-26-20)23-21(25)16-5-3-4-15(12-16)14-24-9-1-2-10-24/h3-7,12-13,19H,1-2,8-11,14H2,(H,23,25)/t19-/m0/s1
InChIKeyFJQFKNKGXKJIRX-IBGZPJMESA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 166705771
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 32754604
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-(dimethylamino)pyridine-4-carboxamide
CID 60568914
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
3-(azepan-1-ylmethyl)-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 124752306
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
(2R)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-1-prop-2-ynylpiperidine-2-carboxamide
CID 94643888
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-methoxypentanamide
CID 86872157
N-(3,4-dihydro-2H-chromen-4-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18115302
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide (CID 52533059) is N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide is O=C(N[C@H]1CCOc2ccc(Br)cc21)c1cccc(CN2CCCC2)c1.
What is the InChIKey of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is FJQFKNKGXKJIRX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23BrN2O2/c22-17-6-7-20-18(13-17)19(8-11-26-20)23-21(25)16-5-3-4-15(12-16)14-24-9-1-2-10-24/h3-7,12-13,19H,1-2,8-11,14H2,(H,23,25)/t19-/m0/s1.
What are the key properties of N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide?
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 415.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-3-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 52533059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).