10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

C23H23N5O4S — CID 42319780

IUPAC10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)c1cnsn1)CC2
InChIInChI=1S/C23H23N5O4S/c1-32-19-12-20(29)28-11-10-26(22(30)17-13-24-33-25-17)9-7-18(28)21(19)23(31)27-8-6-15-4-2-3-5-16(15)14-27/h2-5,12-13H,6-11,14H2,1H3
InChIKeyMNARXHDSZFSALI-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.61
Rot. Bonds3

About 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (PubChem CID 42319780) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID42319780
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)c1cnsn1)CC2
InChIInChI=1S/C23H23N5O4S/c1-32-19-12-20(29)28-11-10-26(22(30)17-13-24-33-25-17)9-7-18(28)21(19)23(31)27-8-6-15-4-2-3-5-16(15)14-27/h2-5,12-13H,6-11,14H2,1H3
InChIKeyMNARXHDSZFSALI-UHFFFAOYSA-N
XLogP1.61
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one with MolForge

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Related Compounds

10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29219546
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 42165941
9-methoxy-3-[(2-methoxyphenyl)methyl]-10-(4-methylpiperazine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56852771
9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 45225462
3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29152685
3,4-dihydro-1H-isoquinolin-2-yl-[4-(3,4-dimethoxyanilino)-2-pyridinyl]methanone
CID 109213815
3,4-dihydro-1H-isoquinolin-2-yl-(3-methoxynaphthalen-2-yl)methanone
CID 9113222
9-methoxy-3-[(1-phenylpyrazol-4-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56851871
9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 126467242
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
3,4-dihydro-1H-isoquinolin-2-yl-(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 110852347
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42443203

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The IUPAC name of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (CID 42319780) is 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.
What is the SMILES notation for 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The canonical SMILES for 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)c1cnsn1)CC2.
What is the InChIKey of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The InChIKey is MNARXHDSZFSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-32-19-12-20(29)28-11-10-26(22(30)17-13-24-33-25-17)9-7-18(28)21(19)23(31)27-8-6-15-4-2-3-5-16(15)14-27/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one has a molecular weight of 465.54 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is sourced from PubChem (CID 42319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).