4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide

C22H19FN4O2 — CID 156842845

IUPAC4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCc3ccccc3NC2=O)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O2/c1-13-12-24-20(27-19(13)15-6-9-16(23)10-7-15)22(29)26-18-11-8-14-4-2-3-5-17(14)25-21(18)28/h2-7,9-10,12,18H,8,11H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyZHQPZJYPRBUMHL-SFHVURJKSA-N
MW390.42 g/mol
LogP3.27
Rot. Bonds3

About 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide

4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide (PubChem CID 156842845) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide
PubChem CID156842845
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCc3ccccc3NC2=O)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O2/c1-13-12-24-20(27-19(13)15-6-9-16(23)10-7-15)22(29)26-18-11-8-14-4-2-3-5-17(14)25-21(18)28/h2-7,9-10,12,18H,8,11H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyZHQPZJYPRBUMHL-SFHVURJKSA-N
XLogP3.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide (CID 156842845) is 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCc3ccccc3NC2=O)nc1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is ZHQPZJYPRBUMHL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-13-12-24-20(27-19(13)15-6-9-16(23)10-7-15)22(29)26-18-11-8-14-4-2-3-5-17(14)25-21(18)28/h2-7,9-10,12,18H,8,11H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide?
4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-methyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 156842845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).