methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

C22H21ClN4O3 — CID 129262753

IUPACmethyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOCc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=N[C@H]2CCC(=O)OC
InChIInChI=1S/C22H21ClN4O3/c1-29-13-15-12-25-22-18(7-9-20(28)30-2)26-21(17-5-3-4-10-24-17)16-11-14(23)6-8-19(16)27(15)22/h3-6,8,10-12,18H,7,9,13H2,1-2H3/t18-/m0/s1
InChIKeyDCFBXSWNNVBMKI-SFHVURJKSA-N
MW424.89 g/mol
LogP3.91
Rot. Bonds6

About methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 129262753) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
PubChem CID129262753
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
SMILESCOCc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=N[C@H]2CCC(=O)OC
InChIInChI=1S/C22H21ClN4O3/c1-29-13-15-12-25-22-18(7-9-20(28)30-2)26-21(17-5-3-4-10-24-17)16-11-14(23)6-8-19(16)27(15)22/h3-6,8,10-12,18H,7,9,13H2,1-2H3/t18-/m0/s1
InChIKeyDCFBXSWNNVBMKI-SFHVURJKSA-N
XLogP3.91
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate with MolForge

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Related Compounds

3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
CID 135305437
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
benzenesulfonic acid;methyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 23658607
methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262782
4-O-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl butanedioate
CID 170176743
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
ethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]propanoate
CID 155453096
methyl 3-[(4S)-8-bromo-6-pyridin-2-yl-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080642
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
methyl 3-[(3S)-7-chloro-2-(3-cyclopropyl-3-hydroxypropyl)-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]propanoate
CID 161442437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (CID 129262753) is methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is COCc1cnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=N[C@H]2CCC(=O)OC.
What is the InChIKey of methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?
The InChIKey is DCFBXSWNNVBMKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-29-13-15-12-25-22-18(7-9-20(28)30-2)26-21(17-5-3-4-10-24-17)16-11-14(23)6-8-19(16)27(15)22/h3-6,8,10-12,18H,7,9,13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?
methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 424.89 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-8-chloro-1-(methoxymethyl)-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 129262753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).