2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide

C28H37FN3O4+ — CID 159519475

IUPAC2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCOCC1ONC(c2ccc3c(c2)CC[C@H]3NC(=O)c2cccc(CO)c2F)[N+]12CCCCCCC2
InChIInChI=1S/C28H36FN3O4/c1-35-18-25-32(14-5-3-2-4-6-15-32)27(31-36-25)20-10-12-22-19(16-20)11-13-24(22)30-28(34)23-9-7-8-21(17-33)26(23)29/h7-10,12,16,24-25,27,31,33H,2-6,11,13-15,17-18H2,1H3/p+1/t24-,25?,27?/m1/s1
InChIKeyWKZJLJXRMIHFRT-VTRCLXOYSA-O
MW498.62 g/mol
LogP4.02
Rot. Bonds6

About 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide

2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 159519475) has the molecular formula C28H37FN3O4+ and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID159519475
Molecular FormulaC28H37FN3O4+
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCOCC1ONC(c2ccc3c(c2)CC[C@H]3NC(=O)c2cccc(CO)c2F)[N+]12CCCCCCC2
InChIInChI=1S/C28H36FN3O4/c1-35-18-25-32(14-5-3-2-4-6-15-32)27(31-36-25)20-10-12-22-19(16-20)11-13-24(22)30-28(34)23-9-7-8-21(17-33)26(23)29/h7-10,12,16,24-25,27,31,33H,2-6,11,13-15,17-18H2,1H3/p+1/t24-,25?,27?/m1/s1
InChIKeyWKZJLJXRMIHFRT-VTRCLXOYSA-O
XLogP4.02
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-fluoro-3-(hydroxymethyl)benzamide
CID 139412304
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-3-chloro-2-fluorobenzamide
CID 81266310
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-2-hydroxy-3-methylbenzamide
CID 79723212
2-hydroxy-3-methyl-N-[(1R)-5-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 167581886
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(piperidin-1-ylmethyl)benzamide
CID 169097488
N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide
CID 139425102
2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-6-fluorophenolate
CID 155718328
3-chloro-2-hydroxy-N-[(1R)-5-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 167578761
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-hydroxy-3-methylbenzamide
CID 155283136
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
CID 141027232
4-(hydroxymethyl)-N-[(1R)-5-[5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxamide
CID 139425116
methyl 3-[(2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 67546137

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 159519475) is 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide is COCC1ONC(c2ccc3c(c2)CC[C@H]3NC(=O)c2cccc(CO)c2F)[N+]12CCCCCCC2.
What is the InChIKey of 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is WKZJLJXRMIHFRT-VTRCLXOYSA-O. The full InChI is InChI=1S/C28H36FN3O4/c1-35-18-25-32(14-5-3-2-4-6-15-32)27(31-36-25)20-10-12-22-19(16-20)11-13-24(22)30-28(34)23-9-7-8-21(17-33)26(23)29/h7-10,12,16,24-25,27,31,33H,2-6,11,13-15,17-18H2,1H3/p+1/t24-,25?,27?/m1/s1.
What are the key properties of 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide?
2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 498.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(hydroxymethyl)-N-[(1R)-5-[1-(methoxymethyl)-2-oxa-3-aza-5-azoniaspiro[4.7]dodecan-4-yl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 159519475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).