(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide

C23H24FN3O2 — CID 134354099

IUPAC(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide
SMILESC=C(/C=C(/C)NCc1ccccc1F)C(=O)N[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C23H24FN3O2/c1-15(13-16(2)25-14-18-8-3-5-9-19(18)24)22(28)27-21-12-11-17-7-4-6-10-20(17)26-23(21)29/h3-10,13,21,25H,1,11-12,14H2,2H3,(H,26,29)(H,27,28)/b16-13-/t21-/m0/s1
InChIKeyAURIMBWTRQSWAQ-XHVGKJTDSA-N
MW393.46 g/mol
LogP3.44
Rot. Bonds6

About (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide

(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide (PubChem CID 134354099) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide.

Molecular Properties

Compound Name(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide
PubChem CID134354099
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide
SMILESC=C(/C=C(/C)NCc1ccccc1F)C(=O)N[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C23H24FN3O2/c1-15(13-16(2)25-14-18-8-3-5-9-19(18)24)22(28)27-21-12-11-17-7-4-6-10-20(17)26-23(21)29/h3-10,13,21,25H,1,11-12,14H2,2H3,(H,26,29)(H,27,28)/b16-13-/t21-/m0/s1
InChIKeyAURIMBWTRQSWAQ-XHVGKJTDSA-N
XLogP3.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557508
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313566
(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
CID 134354170
N-[(2-fluorophenyl)methyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16621979
methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid
CID 118555701
4-(2-fluorophenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)butanamide
CID 175252250
N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-3-yl)acetamide
CID 23089912
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313096
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea
CID 167747341

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide?
The IUPAC name of (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide (CID 134354099) is (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide.
What is the SMILES notation for (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide?
The canonical SMILES for (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide is C=C(/C=C(/C)NCc1ccccc1F)C(=O)N[C@H]1CCc2ccccc2NC1=O.
What is the InChIKey of (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide?
The InChIKey is AURIMBWTRQSWAQ-XHVGKJTDSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-15(13-16(2)25-14-18-8-3-5-9-19(18)24)22(28)27-21-12-11-17-7-4-6-10-20(17)26-23(21)29/h3-10,13,21,25H,1,11-12,14H2,2H3,(H,26,29)(H,27,28)/b16-13-/t21-/m0/s1.
What are the key properties of (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide?
(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide has a molecular weight of 393.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide is sourced from PubChem (CID 134354099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).