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

C22H22F3N3O5 — CID 24875582

IUPAC[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@H](OC(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3N3O5/c1-13(33-21(32)26-12-22(23,24)25)19(30)27-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)28(10-11-29)20(18)31/h2-9,13,18,29H,10-12H2,1H3,(H,26,32)(H,27,30)/t13-,18-/m0/s1
InChIKeyQRSGSBOZHJVSAC-UGSOOPFHSA-N
MW465.43 g/mol
LogP2.53
Rot. Bonds6

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

[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 24875582) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)carbamate
PubChem CID24875582
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@H](OC(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22F3N3O5/c1-13(33-21(32)26-12-22(23,24)25)19(30)27-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)28(10-11-29)20(18)31/h2-9,13,18,29H,10-12H2,1H3,(H,26,32)(H,27,30)/t13-,18-/m0/s1
InChIKeyQRSGSBOZHJVSAC-UGSOOPFHSA-N
XLogP2.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.53
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)carbamate (CID 24875582) is [(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)carbamate is C[C@H](OC(=O)NCC(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-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is QRSGSBOZHJVSAC-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-13(33-21(32)26-12-22(23,24)25)19(30)27-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)28(10-11-29)20(18)31/h2-9,13,18,29H,10-12H2,1H3,(H,26,32)(H,27,30)/t13-,18-/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-(2,2,2-trifluoroethyl)carbamate?
[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]amino]-1-oxopropan-2-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 465.43 g/mol, XLogP of 2.53, 6 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-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 24875582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).