3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide

C27H27FN4O2 — CID 30851720

IUPAC3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide
SMILESCN(Cc1cnc2ccccn12)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1
InChIInChI=1S/C27H27FN4O2/c1-30(18-21-16-29-26-12-6-7-14-32(21)26)27(33)13-15-31-17-20-8-2-5-11-24(20)34-25(19-31)22-9-3-4-10-23(22)28/h2-12,14,16,25H,13,15,17-19H2,1H3/t25-/m1/s1
InChIKeyLFHXQEWDETTZRT-RUZDIDTESA-N
MW458.54 g/mol
LogP4.46
Rot. Bonds6

About 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide

3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide (PubChem CID 30851720) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide
PubChem CID30851720
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide
SMILESCN(Cc1cnc2ccccn12)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1
InChIInChI=1S/C27H27FN4O2/c1-30(18-21-16-29-26-12-6-7-14-32(21)26)27(33)13-15-31-17-20-8-2-5-11-24(20)34-25(19-31)22-9-3-4-10-23(22)28/h2-12,14,16,25H,13,15,17-19H2,1H3/t25-/m1/s1
InChIKeyLFHXQEWDETTZRT-RUZDIDTESA-N
XLogP4.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide?
The IUPAC name of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide (CID 30851720) is 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide is CN(Cc1cnc2ccccn12)C(=O)CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1.
What is the InChIKey of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide?
The InChIKey is LFHXQEWDETTZRT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-30(18-21-16-29-26-12-6-7-14-32(21)26)27(33)13-15-31-17-20-8-2-5-11-24(20)34-25(19-31)22-9-3-4-10-23(22)28/h2-12,14,16,25H,13,15,17-19H2,1H3/t25-/m1/s1.
What are the key properties of 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide?
3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide has a molecular weight of 458.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 30851720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).