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

C25H27ClFN5O2 — CID 150484679

IUPAC4-[[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
SMILESCNCC[C@H](Oc1cnc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C25H27ClFN5O2/c1-28-10-8-23(17-5-3-6-18(27)13-17)34-19-14-21(26)22(30-15-19)16-32-12-11-31(2)24-20(25(32)33)7-4-9-29-24/h3-7,9,13-15,23,28H,8,10-12,16H2,1-2H3/t23-/m0/s1
InChIKeyHUOAGPYKJUYVEC-QHCPKHFHSA-N
MW483.98 g/mol
LogP4.09
Rot. Bonds8

About 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

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 (PubChem CID 150484679) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID150484679
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name4-[[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
SMILESCNCC[C@H](Oc1cnc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C25H27ClFN5O2/c1-28-10-8-23(17-5-3-6-18(27)13-17)34-19-14-21(26)22(30-15-19)16-32-12-11-31(2)24-20(25(32)33)7-4-9-29-24/h3-7,9,13-15,23,28H,8,10-12,16H2,1-2H3/t23-/m0/s1
InChIKeyHUOAGPYKJUYVEC-QHCPKHFHSA-N
XLogP4.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-chloro-4-[3-(methylamino)propoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 142567021
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
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
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
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
[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-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-8-methoxy-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5-one
CID 155137833
6-[[2-fluoro-4-[3-(methylamino)propoxy]phenyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633027
(3S)-3-(2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 137443103
2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-3-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158023036
1-methyl-4-[3-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566893
1-methyl-4-[3-[3-(methylamino)-1-phenylpropoxy]phenyl]-1,4-diazepan-5-one
CID 142566868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC[C@H](Oc1cnc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is HUOAGPYKJUYVEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-28-10-8-23(17-5-3-6-18(27)13-17)34-19-14-21(26)22(30-15-19)16-32-12-11-31(2)24-20(25(32)33)7-4-9-29-24/h3-7,9,13-15,23,28H,8,10-12,16H2,1-2H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.98 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150484679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).