4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione

C26H29FN4O3 — CID 142567029

IUPAC4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione
SMILESCNCC[C@H](Oc1ccc(CN2CCN(C)c3[nH]c(=O)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)17-31-15-14-30(2)25-21(26(31)33)10-11-24(32)29-25/h3-11,16,23,28H,12-15,17H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyVJDZGIIKDIMKOX-QHCPKHFHSA-N
MW464.54 g/mol
LogP3.34
Rot. Bonds8

About 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione

4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione (PubChem CID 142567029) 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]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione.

Molecular Properties

Compound Name4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione
PubChem CID142567029
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione
SMILESCNCC[C@H](Oc1ccc(CN2CCN(C)c3[nH]c(=O)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)17-31-15-14-30(2)25-21(26(31)33)10-11-24(32)29-25/h3-11,16,23,28H,12-15,17H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyVJDZGIIKDIMKOX-QHCPKHFHSA-N
XLogP3.34
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 166721230
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
CID 142566937
1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 155071986
6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633027
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
4-[[3-chloro-5-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]-2-pyridinyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 150484679
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 161470173
4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142567021

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione?
The IUPAC name of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione (CID 142567029) is 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione.
What is the SMILES notation for 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione?
The canonical SMILES for 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione is CNCC[C@H](Oc1ccc(CN2CCN(C)c3[nH]c(=O)ccc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione?
The InChIKey is VJDZGIIKDIMKOX-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)17-31-15-14-30(2)25-21(26(31)33)10-11-24(32)29-25/h3-11,16,23,28H,12-15,17H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione?
4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione has a molecular weight of 464.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-1-methyl-3,9-dihydro-2H-pyrido[2,3-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 142567029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).