(4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H23FN4O — CID 161484884

IUPAC(4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC/N=C/C(=CN)c1ccc(Nc2cccc3c2C[C@H](C)CC(=O)N3)c(F)c1
InChIInChI=1S/C21H23FN4O/c1-13-8-16-18(4-3-5-19(16)26-21(27)9-13)25-20-7-6-14(10-17(20)22)15(11-23)12-24-2/h3-7,10-13,25H,8-9,23H2,1-2H3,(H,26,27)/b15-11?,24-12+/t13-/m0/s1
InChIKeyNBGHKWYWRCLBCP-LODFAYSFSA-N
MW366.44 g/mol
LogP4.09
Rot. Bonds4

About (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 161484884) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID161484884
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name(4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC/N=C/C(=CN)c1ccc(Nc2cccc3c2C[C@H](C)CC(=O)N3)c(F)c1
InChIInChI=1S/C21H23FN4O/c1-13-8-16-18(4-3-5-19(16)26-21(27)9-13)25-20-7-6-14(10-17(20)22)15(11-23)12-24-2/h3-7,10-13,25H,8-9,23H2,1-2H3,(H,26,27)/b15-11?,24-12+/t13-/m0/s1
InChIKeyNBGHKWYWRCLBCP-LODFAYSFSA-N
XLogP4.09
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 161484884) is (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is C/N=C/C(=CN)c1ccc(Nc2cccc3c2C[C@H](C)CC(=O)N3)c(F)c1.
What is the InChIKey of (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NBGHKWYWRCLBCP-LODFAYSFSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-13-8-16-18(4-3-5-19(16)26-21(27)9-13)25-20-7-6-14(10-17(20)22)15(11-23)12-24-2/h3-7,10-13,25H,8-9,23H2,1-2H3,(H,26,27)/b15-11?,24-12+/t13-/m0/s1.
What are the key properties of (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 366.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluoroanilino]-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 161484884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).