2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide

C24H19Cl2F2N3O4 — CID 137373473

IUPAC2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC(F)(F)C(O)(CO)c3cc(Cl)ccc32)cn1)c1ccccc1Cl
InChIInChI=1S/C24H19Cl2F2N3O4/c25-15-6-7-19-17(11-15)23(35,13-32)24(27,28)9-10-31(19)22(34)14-5-8-20(29-12-14)30-21(33)16-3-1-2-4-18(16)26/h1-8,11-12,32,35H,9-10,13H2,(H,29,30,33)
InChIKeyRWJLHTWRGQQOOJ-UHFFFAOYSA-N
MW522.34 g/mol
LogP4.51
Rot. Bonds4

About 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide

2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide (PubChem CID 137373473) has the molecular formula C24H19Cl2F2N3O4 and a molecular weight of 522.34 g/mol. Its IUPAC name is 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide
PubChem CID137373473
Molecular FormulaC24H19Cl2F2N3O4
Molecular Weight522.34 g/mol
Exact Mass521.07
IUPAC Name2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC(F)(F)C(O)(CO)c3cc(Cl)ccc32)cn1)c1ccccc1Cl
InChIInChI=1S/C24H19Cl2F2N3O4/c25-15-6-7-19-17(11-15)23(35,13-32)24(27,28)9-10-31(19)22(34)14-5-8-20(29-12-14)30-21(33)16-3-1-2-4-18(16)26/h1-8,11-12,32,35H,9-10,13H2,(H,29,30,33)
InChIKeyRWJLHTWRGQQOOJ-UHFFFAOYSA-N
XLogP4.51
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.34
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide (CID 137373473) is 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)C(O)(CO)c3cc(Cl)ccc32)cn1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide?
The InChIKey is RWJLHTWRGQQOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3O4/c25-15-6-7-19-17(11-15)23(35,13-32)24(27,28)9-10-31(19)22(34)14-5-8-20(29-12-14)30-21(33)16-3-1-2-4-18(16)26/h1-8,11-12,32,35H,9-10,13H2,(H,29,30,33).
What are the key properties of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide?
2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide has a molecular weight of 522.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 137373473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).