[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium

C22H24ClN4O4+ — CID 9421159

IUPAC[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cc(Cl)ccc4OC)cc3C(=O)N2C1
InChIInChI=1S/C22H23ClN4O4/c1-24-10-20(28)25-14-9-18-21(29)26-17-5-3-12(7-16(17)22(30)27(18)11-14)15-8-13(23)4-6-19(15)31-2/h3-8,14,18,24H,9-11H2,1-2H3,(H,25,28)(H,26,29)/p+1/t14-,18-/m0/s1
InChIKeyXOIUKMRZCKJXAA-KSSFIOAISA-O
MW443.91 g/mol
LogP0.86
Rot. Bonds5

About [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium

[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 9421159) has the molecular formula C22H24ClN4O4+ and a molecular weight of 443.91 g/mol. Its IUPAC name is [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID9421159
Molecular FormulaC22H24ClN4O4+
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
SMILESC[NH2+]CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cc(Cl)ccc4OC)cc3C(=O)N2C1
InChIInChI=1S/C22H23ClN4O4/c1-24-10-20(28)25-14-9-18-21(29)26-17-5-3-12(7-16(17)22(30)27(18)11-14)15-8-13(23)4-6-19(15)31-2/h3-8,14,18,24H,9-11H2,1-2H3,(H,25,28)(H,26,29)/p+1/t14-,18-/m0/s1
InChIKeyXOIUKMRZCKJXAA-KSSFIOAISA-O
XLogP0.86
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 11866401
1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
CID 9424312
(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide
CID 11866415
N-[(6aS,8S)-2-(2,4-dimethoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 9422052
(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7142548
[2-[[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 11943255
2-[2-[(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 26763576
N-[(6aS,8S)-6,11-dioxo-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9421186
[2-[[(6aS,8S)-6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 7134933
N-[2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 3697000
N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 162805183
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993

Frequently Asked Questions

What is the IUPAC name of [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium (CID 9421159) is [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium is C[NH2+]CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cc(Cl)ccc4OC)cc3C(=O)N2C1.
What is the InChIKey of [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is XOIUKMRZCKJXAA-KSSFIOAISA-O. The full InChI is InChI=1S/C22H23ClN4O4/c1-24-10-20(28)25-14-9-18-21(29)26-17-5-3-12(7-16(17)22(30)27(18)11-14)15-8-13(23)4-6-19(15)31-2/h3-8,14,18,24H,9-11H2,1-2H3,(H,25,28)(H,26,29)/p+1/t14-,18-/m0/s1.
What are the key properties of [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium?
[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 443.91 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9421159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).