N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide

C20H17N3O3 — CID 162845919

IUPACN-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide
SMILESCO[C@H](CNC(C)=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C20H17N3O3/c1-11(24)22-10-17(26-2)14-9-16(25)20-18-13(7-8-21-20)12-5-3-4-6-15(12)23-19(14)18/h3-9,17H,10H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyXVMDNDSXCKCUAI-QGZVFWFLSA-N
MW347.37 g/mol
LogP2.51
Rot. Bonds4

About N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide

N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide (PubChem CID 162845919) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide
PubChem CID162845919
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC NameN-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide
SMILESCO[C@H](CNC(C)=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C20H17N3O3/c1-11(24)22-10-17(26-2)14-9-16(25)20-18-13(7-8-21-20)12-5-3-4-6-15(12)23-19(14)18/h3-9,17H,10H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyXVMDNDSXCKCUAI-QGZVFWFLSA-N
XLogP2.51
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide with MolForge

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Related Compounds

(E)-2-methyl-N-[2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]but-2-enamide
CID 10043879
10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 23245300
12-amino-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
CID 10944751
5-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734685
3-hydroxy-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-one
CID 136734684
3-bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10872144
methyl 4-(4-methoxyphenyl)benzo[c][2,7]naphthyridine-5-carboxylate
CID 102226718
N-[(2R)-2-methoxy-2-thiophen-2-ylethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136818121
16,17-dimethyl-10,20-diazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one
CID 141273084
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
3-methoxy-4-(quinoline-4-carbonylamino)butanoic acid
CID 103152989
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide?
The IUPAC name of N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide (CID 162845919) is N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide.
What is the SMILES notation for N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide?
The canonical SMILES for N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide is CO[C@H](CNC(C)=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13.
What is the InChIKey of N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide?
The InChIKey is XVMDNDSXCKCUAI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-11(24)22-10-17(26-2)14-9-16(25)20-18-13(7-8-21-20)12-5-3-4-6-15(12)23-19(14)18/h3-9,17H,10H2,1-2H3,(H,22,24)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide?
N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide has a molecular weight of 347.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide is sourced from PubChem (CID 162845919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).