N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide

C24H27ClFNO5 — CID 110155039

About N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide

N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (PubChem CID 110155039) has the molecular formula C24H27ClFNO5 and a molecular weight of 463.93 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
• PubChem CID: 110155039
• Molecular Formula: C24H27ClFNO5
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
• SMILES: C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)c3c(c2)OCCCO3)C1
• InChI: InChI=1S/C24H27ClFNO5/c1-24(27-22(29)7-8-28)13-20(15-3-5-17(26)6-4-15)32-21(14-24)16-11-18(25)23-19(12-16)30-9-2-10-31-23/h3-6,11-12,20-21,28H,2,7-10,13-14H2,1H3,(H,27,29)/t20-,21+,24-/m0/s1
• InChIKey: BTMLCBNSQKHSGI-IMSXRSKXSA-N
• XLogP: 4.49
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?

The IUPAC name of N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (CID 110155039) is N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.

What is the SMILES notation for N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?

The canonical SMILES for N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)c3c(c2)OCCCO3)C1.

What is the InChIKey of N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?

The InChIKey is BTMLCBNSQKHSGI-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H27ClFNO5/c1-24(27-22(29)7-8-28)13-20(15-3-5-17(26)6-4-15)32-21(14-24)16-11-18(25)23-19(12-16)30-9-2-10-31-23/h3-6,11-12,20-21,28H,2,7-10,13-14H2,1H3,(H,27,29)/t20-,21+,24-/m0/s1.

What are the key properties of N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?

N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide has a molecular weight of 463.93 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S,6S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110155039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).