1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C30H39FN4O2 — CID 143570438

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4c[nH]c5c4C=C(F)CC5)CC3)noc12
InChIInChI=1S/C30H39FN4O2/c1-34(2)18-26-29(36-19-21-3-4-21)10-7-24-28(33-37-30(24)26)8-5-20-11-13-35(14-12-20)17-22-16-32-27-9-6-23(31)15-25(22)27/h7,10,15-16,20-21,32H,3-6,8-9,11-14,17-19H2,1-2H3
InChIKeyKBSBTTYJYDOIEL-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.11
Rot. Bonds10

About 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 143570438) has the molecular formula C30H39FN4O2 and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID143570438
Molecular FormulaC30H39FN4O2
Molecular Weight506.67 g/mol
Exact Mass506.31
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4c[nH]c5c4C=C(F)CC5)CC3)noc12
InChIInChI=1S/C30H39FN4O2/c1-34(2)18-26-29(36-19-21-3-4-21)10-7-24-28(33-37-30(24)26)8-5-20-11-13-35(14-12-20)17-22-16-32-27-9-6-23(31)15-25(22)27/h7,10,15-16,20-21,32H,3-6,8-9,11-14,17-19H2,1-2H3
InChIKeyKBSBTTYJYDOIEL-UHFFFAOYSA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

(Z)-2-[(1H-indol-3-yl)methylene]-6-ethoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one
CID 60155697
(Z)-2-[(1H-indol-3-yl)methylene]-7-(piperazin-1-ylmethyl)-6-propoxybenzofuran-3(2H)-one
CID 60155698
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 60155701
N-Methyl-N-(4-pyridyl) 4-{[7-propyl-3-(trifluromethyl)-1,2-benzisoxazol-6-yl]oxy}butyramide
CID 10216509
n'-(2-Pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11201408
3-(5-Fluoropyridin-2-yl)-1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11293974
n'-(5-Methyl-2-pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11385397
6-[3-(1H-indol-5-yloxy)propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
CID 11395978
n'-(4-Methyl-2-pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11408326
6-[3-[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]indol-1-yl]propoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
CID 11409921
6-[2-(1H-indol-3-yl)ethoxy]-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
CID 11440625
n'-(4-Pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11441945

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 143570438) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4c[nH]c5c4C=C(F)CC5)CC3)noc12.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is KBSBTTYJYDOIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O2/c1-34(2)18-26-29(36-19-21-3-4-21)10-7-24-28(33-37-30(24)26)8-5-20-11-13-35(14-12-20)17-22-16-32-27-9-6-23(31)15-25(22)27/h7,10,15-16,20-21,32H,3-6,8-9,11-14,17-19H2,1-2H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 506.67 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(5-fluoro-6,7-dihydro-1H-indol-3-yl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 143570438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).