(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

C23H25ClN4O4 — CID 7142548

IUPAC(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
SMILESCCCNC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C23H25ClN4O4/c1-3-8-25-23(31)27-9-10-28-19(13-27)21(29)26-18-6-4-14(11-17(18)22(28)30)16-12-15(24)5-7-20(16)32-2/h4-7,11-12,19H,3,8-10,13H2,1-2H3,(H,25,31)(H,26,29)/t19-/m0/s1
InChIKeyBBMRSOCLGQOUOZ-IBGZPJMESA-N
MW456.93 g/mol
LogP3.21
Rot. Bonds4

About (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

(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 (PubChem CID 7142548) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7142548
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name(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
SMILESCCCNC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C23H25ClN4O4/c1-3-8-25-23(31)27-9-10-28-19(13-27)21(29)26-18-6-4-14(11-17(18)22(28)30)16-12-15(24)5-7-20(16)32-2/h4-7,11-12,19H,3,8-10,13H2,1-2H3,(H,25,31)(H,26,29)/t19-/m0/s1
InChIKeyBBMRSOCLGQOUOZ-IBGZPJMESA-N
XLogP3.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS)-5,11-dioxo-9-phenyl-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7662170
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)-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
[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
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
9-(2,4-dimethoxyphenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 78451948
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
3-(2-amino-3,3-dimethylbutanoyl)-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 77162564
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 50914638
4-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoic acid
CID 11884523

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is BBMRSOCLGQOUOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-3-8-25-23(31)27-9-10-28-19(13-27)21(29)26-18-6-4-14(11-17(18)22(28)30)16-12-15(24)5-7-20(16)32-2/h4-7,11-12,19H,3,8-10,13H2,1-2H3,(H,25,31)(H,26,29)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.93 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7142548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).