4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid

C25H18ClF2N4O2+ — CID 78225124

IUPAC4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)[NH2+]C3)cc1
InChIInChI=1S/C25H17ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12,23,29H,11H2,(H,33,34)(H,30,31,32)/p+1
InChIKeyOZNHICMONDQFAD-UHFFFAOYSA-O
MW479.89 g/mol
LogP4.68
Rot. Bonds4

About 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid

4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid (PubChem CID 78225124) has the molecular formula C25H18ClF2N4O2+ and a molecular weight of 479.89 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid
PubChem CID78225124
Molecular FormulaC25H18ClF2N4O2+
Molecular Weight479.89 g/mol
Exact Mass479.11
IUPAC Name4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)[NH2+]C3)cc1
InChIInChI=1S/C25H17ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12,23,29H,11H2,(H,33,34)(H,30,31,32)/p+1
InChIKeyOZNHICMONDQFAD-UHFFFAOYSA-O
XLogP4.68
TPSA91.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid (CID 78225124) is 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)[NH2+]C3)cc1.
What is the InChIKey of 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid?
The InChIKey is OZNHICMONDQFAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H17ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12,23,29H,11H2,(H,33,34)(H,30,31,32)/p+1.
What are the key properties of 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid?
4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid has a molecular weight of 479.89 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepin-6-ium-2-yl]amino]benzoic acid is sourced from PubChem (CID 78225124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).