(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione

C18H20N4O4 — CID 125177573

IUPAC(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCC(=O)NC(=O)N1)CC3
InChIInChI=1S/C18H20N4O4/c1-26-10-2-3-13-11(8-10)12-9-22(7-6-14(12)19-13)17(24)15-4-5-16(23)21-18(25)20-15/h2-3,8,15,19H,4-7,9H2,1H3,(H2,20,21,23,25)/t15-/m0/s1
InChIKeyRPEKHELDPHDLQK-HNNXBMFYSA-N
MW356.38 g/mol
LogP1.05
Rot. Bonds2

About (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione

(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione (PubChem CID 125177573) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione
PubChem CID125177573
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCC(=O)NC(=O)N1)CC3
InChIInChI=1S/C18H20N4O4/c1-26-10-2-3-13-11(8-10)12-9-22(7-6-14(12)19-13)17(24)15-4-5-16(23)21-18(25)20-15/h2-3,8,15,19H,4-7,9H2,1H3,(H2,20,21,23,25)/t15-/m0/s1
InChIKeyRPEKHELDPHDLQK-HNNXBMFYSA-N
XLogP1.05
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 113203936
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
1-(3-methoxyphenyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-2-one
CID 42946859
(3R)-3-[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutyl]-1,3-dihydroindol-2-one
CID 51502308
3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831247
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970719
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione?
The IUPAC name of (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione (CID 125177573) is (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione?
The canonical SMILES for (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione is COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCC(=O)NC(=O)N1)CC3.
What is the InChIKey of (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione?
The InChIKey is RPEKHELDPHDLQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-10-2-3-13-11(8-10)12-9-22(7-6-14(12)19-13)17(24)15-4-5-16(23)21-18(25)20-15/h2-3,8,15,19H,4-7,9H2,1H3,(H2,20,21,23,25)/t15-/m0/s1.
What are the key properties of (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione?
(7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione has a molecular weight of 356.38 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 125177573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).