8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

C26H30FN5O2 — CID 142567017

IUPAC8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1ccc(CN2CCN(C)c3nc(N)ccc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C26H30FN5O2/c1-29-13-12-23(18-6-4-3-5-7-18)34-20-9-8-19(22(27)16-20)17-32-15-14-31(2)25-21(26(32)33)10-11-24(28)30-25/h3-11,16,23,29H,12-15,17H2,1-2H3,(H2,28,30)/t23-/m0/s1
InChIKeyYRIUHPMYMZOXJN-QHCPKHFHSA-N
MW463.56 g/mol
LogP3.62
Rot. Bonds8

About 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 142567017) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID142567017
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1ccc(CN2CCN(C)c3nc(N)ccc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C26H30FN5O2/c1-29-13-12-23(18-6-4-3-5-7-18)34-20-9-8-19(22(27)16-20)17-32-15-14-31(2)25-21(26(32)33)10-11-24(28)30-25/h3-11,16,23,29H,12-15,17H2,1-2H3,(H2,28,30)/t23-/m0/s1
InChIKeyYRIUHPMYMZOXJN-QHCPKHFHSA-N
XLogP3.62
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 142567017) is 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CNCC[C@H](Oc1ccc(CN2CCN(C)c3nc(N)ccc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is YRIUHPMYMZOXJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-29-13-12-23(18-6-4-3-5-7-18)34-20-9-8-19(22(27)16-20)17-32-15-14-31(2)25-21(26(32)33)10-11-24(28)30-25/h3-11,16,23,29H,12-15,17H2,1-2H3,(H2,28,30)/t23-/m0/s1.
What are the key properties of 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 463.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 142567017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).