N-[(3-chlorophenyl)methyl]-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

C20H19ClN4O3 — CID 20893613

IUPACN-[(3-chlorophenyl)methyl]-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
SMILESCc1nn(CCCC(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H19ClN4O3/c1-13-23-24(20(27)17-11-18-16(25(13)17)7-9-28-18)8-3-6-19(26)22-12-14-4-2-5-15(21)10-14/h2,4-5,7,9-11H,3,6,8,12H2,1H3,(H,22,26)
InChIKeyKGBLWAYLYSZWBI-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.30
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-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

N-[(3-chlorophenyl)methyl]-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 (PubChem CID 20893613) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-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.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-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
PubChem CID20893613
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-[(3-chlorophenyl)methyl]-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
SMILESCc1nn(CCCC(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12
InChIInChI=1S/C20H19ClN4O3/c1-13-23-24(20(27)17-11-18-16(25(13)17)7-9-28-18)8-3-6-19(26)22-12-14-4-2-5-15(21)10-14/h2,4-5,7,9-11H,3,6,8,12H2,1H3,(H,22,26)
InChIKeyKGBLWAYLYSZWBI-UHFFFAOYSA-N
XLogP3.30
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-chlorophenyl)methyl]-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 with MolForge

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Related Compounds

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
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
10-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893610
N-[(3-chlorophenyl)methyl]-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)propanamide
CID 20893557
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
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
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
4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 118582754
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
5-(carbamoylamino)-N-[(3-chlorophenyl)methyl]pentanamide
CID 9209918
N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 46506231
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-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?
The IUPAC name of N-[(3-chlorophenyl)methyl]-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 20893613) is N-[(3-chlorophenyl)methyl]-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.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-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?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-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 is Cc1nn(CCCC(=O)NCc2cccc(Cl)c2)c(=O)c2cc3occc3n12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-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?
The InChIKey is KGBLWAYLYSZWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-13-23-24(20(27)17-11-18-16(25(13)17)7-9-28-18)8-3-6-19(26)22-12-14-4-2-5-15(21)10-14/h2,4-5,7,9-11H,3,6,8,12H2,1H3,(H,22,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-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?
N-[(3-chlorophenyl)methyl]-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 has a molecular weight of 398.85 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-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 is sourced from PubChem (CID 20893613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).