9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

C24H26FN7O2 — CID 46843626

IUPAC9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2
InChIInChI=1S/C24H26FN7O2/c1-30-8-10-32(11-9-30)16-5-7-18(21(13-16)34-3)28-24-26-14-19-22(29-24)31(2)20-12-15(25)4-6-17(20)23(33)27-19/h4-7,12-14H,8-11H2,1-3H3,(H,27,33)(H,26,28,29)
InChIKeyYODJTHMUSBWPPF-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.45
Rot. Bonds4

About 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843626) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843626
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2
InChIInChI=1S/C24H26FN7O2/c1-30-8-10-32(11-9-30)16-5-7-18(21(13-16)34-3)28-24-26-14-19-22(29-24)31(2)20-12-15(25)4-6-17(20)23(33)27-19/h4-7,12-14H,8-11H2,1-3H3,(H,27,33)(H,26,28,29)
InChIKeyYODJTHMUSBWPPF-UHFFFAOYSA-N
XLogP3.45
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843626) is 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2.
What is the InChIKey of 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is YODJTHMUSBWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-30-8-10-32(11-9-30)16-5-7-18(21(13-16)34-3)28-24-26-14-19-22(29-24)31(2)20-12-15(25)4-6-17(20)23(33)27-19/h4-7,12-14H,8-11H2,1-3H3,(H,27,33)(H,26,28,29).
What are the key properties of 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 463.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).