7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide

C27H33FN2O6 — CID 156758748

About 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide

7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 156758748) has the molecular formula C27H33FN2O6 and a molecular weight of 500.57 g/mol. Its IUPAC name is 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 156758748
• Molecular Formula: C27H33FN2O6
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.23
• IUPAC Name: 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: COc1c(C(=O)N[C@H]2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCCCO)c(F)c2)c2c1CCC2
• InChI: InChI=1S/C27H33FN2O6/c1-35-25-19-5-2-4-18(19)17(14-21(25)27(34)30-23-8-11-36-15-24(23)32)12-16-6-7-20(22(28)13-16)26(33)29-9-3-10-31/h6-7,13-14,23-24,31-32H,2-5,8-12,15H2,1H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1
• InChIKey: JRAUOHLLUWLKNT-ZEQRLZLVSA-N
• XLogP: 1.91
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide (CID 156758748) is 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide is COc1c(C(=O)N[C@H]2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)NCCCO)c(F)c2)c2c1CCC2.

What is the InChIKey of 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is JRAUOHLLUWLKNT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H33FN2O6/c1-35-25-19-5-2-4-18(19)17(14-21(25)27(34)30-23-8-11-36-15-24(23)32)12-16-6-7-20(22(28)13-16)26(33)29-9-3-10-31/h6-7,13-14,23-24,31-32H,2-5,8-12,15H2,1H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1.

What are the key properties of 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide?

7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 156758748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).