N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

C16H20N4O3 — CID 20885616

IUPACN-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCC(C)CCNC(=O)C(C)n1ncn2c(cc3occc32)c1=O
InChIInChI=1S/C16H20N4O3/c1-10(2)4-6-17-15(21)11(3)20-16(22)13-8-14-12(5-7-23-14)19(13)9-18-20/h5,7-11H,4,6H2,1-3H3,(H,17,21)
InChIKeyRFDXWEDSWFKDLA-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.97
Rot. Bonds5

About N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (PubChem CID 20885616) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
PubChem CID20885616
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCC(C)CCNC(=O)C(C)n1ncn2c(cc3occc32)c1=O
InChIInChI=1S/C16H20N4O3/c1-10(2)4-6-17-15(21)11(3)20-16(22)13-8-14-12(5-7-23-14)19(13)9-18-20/h5,7-11H,4,6H2,1-3H3,(H,17,21)
InChIKeyRFDXWEDSWFKDLA-UHFFFAOYSA-N
XLogP1.97
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide with MolForge

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Related Compounds

2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
CID 20893742
N-[(4-chlorophenyl)methyl]-4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893811
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 20893743
4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)butanamide
CID 20884109
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20893774
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 126458643
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylacetamide
CID 16674686
N,N-diethyl-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16674520
N-(furan-2-ylmethyl)-4-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893626
2-(5,6-difluorobenzimidazol-1-yl)-N-(3-methylbutyl)propanamide
CID 116620839
4-(4-chloroanilino)-N-(3-methylbutyl)furo[3,2-c]pyridine-6-carboxamide
CID 53079613
1-N-(furan-2-ylmethyl)-3-N-(3-methylbutyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070128

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The IUPAC name of N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (CID 20885616) is N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The canonical SMILES for N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is CC(C)CCNC(=O)C(C)n1ncn2c(cc3occc32)c1=O.
What is the InChIKey of N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The InChIKey is RFDXWEDSWFKDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)4-6-17-15(21)11(3)20-16(22)13-8-14-12(5-7-23-14)19(13)9-18-20/h5,7-11H,4,6H2,1-3H3,(H,17,21).
What are the key properties of N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is sourced from PubChem (CID 20885616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).