2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C26H20F3N5O2 — CID 57344609

IUPAC2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(C(F)(F)F)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C26H20F3N5O2/c1-13-23-18-8-4-15(16-5-9-21(30)32-12-16)10-19(18)24(14-2-6-17(7-3-14)26(27,28)29)33-20(11-22(31)35)25(23)36-34-13/h2-10,12,20H,11H2,1H3,(H2,30,32)(H2,31,35)/t20-/m0/s1
InChIKeyZWAPSYRCNXMASR-FQEVSTJZSA-N
MW491.47 g/mol
LogP5.08
Rot. Bonds4

About 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 57344609) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID57344609
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(C(F)(F)F)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C26H20F3N5O2/c1-13-23-18-8-4-15(16-5-9-21(30)32-12-16)10-19(18)24(14-2-6-17(7-3-14)26(27,28)29)33-20(11-22(31)35)25(23)36-34-13/h2-10,12,20H,11H2,1H3,(H2,30,32)(H2,31,35)/t20-/m0/s1
InChIKeyZWAPSYRCNXMASR-FQEVSTJZSA-N
XLogP5.08
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 57344609) is 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(C(F)(F)F)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is ZWAPSYRCNXMASR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-13-23-18-8-4-15(16-5-9-21(30)32-12-16)10-19(18)24(14-2-6-17(7-3-14)26(27,28)29)33-20(11-22(31)35)25(23)36-34-13/h2-10,12,20H,11H2,1H3,(H2,30,32)(H2,31,35)/t20-/m0/s1.
What are the key properties of 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 491.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-8-(6-amino-3-pyridinyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 57344609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).