[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate

C23H24F3N3O5 — CID 24875580

IUPAC[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate
SMILESC[C@H](OC(=O)NCCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H24F3N3O5/c1-14(34-22(33)27-11-10-23(24,25)26)20(31)28-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)29(12-13-30)21(19)32/h2-9,14,19,30H,10-13H2,1H3,(H,27,33)(H,28,31)/t14-,19-/m0/s1
InChIKeyPHQJWCWALYZYPV-LIRRHRJNSA-N
MW479.46 g/mol
LogP2.92
Rot. Bonds7

About [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate

[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 24875580) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID24875580
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate
SMILESC[C@H](OC(=O)NCCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H24F3N3O5/c1-14(34-22(33)27-11-10-23(24,25)26)20(31)28-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)29(12-13-30)21(19)32/h2-9,14,19,30H,10-13H2,1H3,(H,27,33)(H,28,31)/t14-,19-/m0/s1
InChIKeyPHQJWCWALYZYPV-LIRRHRJNSA-N
XLogP2.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate (CID 24875580) is [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate is C[C@H](OC(=O)NCCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is PHQJWCWALYZYPV-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-14(34-22(33)27-11-10-23(24,25)26)20(31)28-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)29(12-13-30)21(19)32/h2-9,14,19,30H,10-13H2,1H3,(H,27,33)(H,28,31)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate?
[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 479.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 24875580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).