4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one

C26H29FN4O3 — CID 155137833

IUPAC4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1ccc(CN2CCNc3nc(OC)ccc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C26H29FN4O3/c1-28-13-12-23(18-6-4-3-5-7-18)34-20-9-8-19(22(27)16-20)17-31-15-14-29-25-21(26(31)32)10-11-24(30-25)33-2/h3-11,16,23,28H,12-15,17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyHKRAJZNKBPRQRH-QHCPKHFHSA-N
MW464.54 g/mol
LogP4.03
Rot. Bonds9

About 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one

4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 155137833) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one
PubChem CID155137833
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESCNCC[C@H](Oc1ccc(CN2CCNc3nc(OC)ccc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C26H29FN4O3/c1-28-13-12-23(18-6-4-3-5-7-18)34-20-9-8-19(22(27)16-20)17-31-15-14-29-25-21(26(31)32)10-11-24(30-25)33-2/h3-11,16,23,28H,12-15,17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyHKRAJZNKBPRQRH-QHCPKHFHSA-N
XLogP4.03
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one (CID 155137833) is 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one is CNCC[C@H](Oc1ccc(CN2CCNc3nc(OC)ccc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is HKRAJZNKBPRQRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-28-13-12-23(18-6-4-3-5-7-18)34-20-9-8-19(22(27)16-20)17-31-15-14-29-25-21(26(31)32)10-11-24(30-25)33-2/h3-11,16,23,28H,12-15,17H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one?
4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 464.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 155137833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).