[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol

C25H18F2N4O2 — CID 155041355

IUPAC[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol
SMILESOC(O)c1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C25H18F2N4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13,24,32-33H,12H2,(H,29,30,31)
InChIKeyPMCOMHWVDDFZKU-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.50
Rot. Bonds4

About [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol

[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol (PubChem CID 155041355) has the molecular formula C25H18F2N4O2 and a molecular weight of 444.44 g/mol. Its IUPAC name is [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol.

Molecular Properties

Compound Name[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol
PubChem CID155041355
Molecular FormulaC25H18F2N4O2
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol
SMILESOC(O)c1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C25H18F2N4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13,24,32-33H,12H2,(H,29,30,31)
InChIKeyPMCOMHWVDDFZKU-UHFFFAOYSA-N
XLogP4.50
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 163635788
9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 58940686
N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 147431487
9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
CID 159465156
1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
CID 161309860
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 24738257
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 89339286
2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 24738256
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758772
[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane
CID 160542855

Frequently Asked Questions

What is the IUPAC name of [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol?
The IUPAC name of [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol (CID 155041355) is [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol.
What is the SMILES notation for [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol?
The canonical SMILES for [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol is OC(O)c1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2C(c2ccccc2F)=NC3)cc1.
What is the InChIKey of [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol?
The InChIKey is PMCOMHWVDDFZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2/c26-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)27)28-12-15-13-29-25(31-22(15)18)30-17-8-5-14(6-9-17)24(32)33/h1-11,13,24,32-33H,12H2,(H,29,30,31).
What are the key properties of [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol?
[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol has a molecular weight of 444.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol is sourced from PubChem (CID 155041355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).