methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C18H16F2N2O3 — CID 142433475

IUPACmethyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C18H16F2N2O3/c1-25-18(24)22-16-8-6-11-12(16)3-2-4-13(11)17(23)21-10-5-7-14(19)15(20)9-10/h2-5,7,9,16H,6,8H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyFSCUKRSGBLGZOB-INIZCTEOSA-N
MW346.33 g/mol
LogP3.56
Rot. Bonds3

About methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate

methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142433475) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142433475
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Namemethyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCOC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C18H16F2N2O3/c1-25-18(24)22-16-8-6-11-12(16)3-2-4-13(11)17(23)21-10-5-7-14(19)15(20)9-10/h2-5,7,9,16H,6,8H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyFSCUKRSGBLGZOB-INIZCTEOSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142433475) is methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is COC(=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is FSCUKRSGBLGZOB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c1-25-18(24)22-16-8-6-11-12(16)3-2-4-13(11)17(23)21-10-5-7-14(19)15(20)9-10/h2-5,7,9,16H,6,8H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 346.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-4-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142433475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).