3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane

C33H55FN6O7 — CID 171789941

IUPAC3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane
SMILESCC.CN(C=O)CC(=O)NC1CN(C(=O)NCCF)CCC2CCC(C(N)=O)N2C1=O.COC(C)(C)C.c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H27FN6O5.C9H10O.C5H12O.C2H6/c1-22(10-25)9-14(26)21-12-8-23(17(29)20-6-5-18)7-4-11-2-3-13(15(19)27)24(11)16(12)28;1-2-6-9-8(4-1)5-3-7-10-9;1-5(2,3)6-4;1-2/h10-13H,2-9H2,1H3,(H2,19,27)(H,20,29)(H,21,26);1-2,4,6H,3,5,7H2;1-4H3;1-2H3
InChIKeyCLPYRKJFPNJBHL-UHFFFAOYSA-N
MW666.84 g/mol
LogP2.26
Rot. Bonds7

About 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane

3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane (PubChem CID 171789941) has the molecular formula C33H55FN6O7 and a molecular weight of 666.84 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane
PubChem CID171789941
Molecular FormulaC33H55FN6O7
Molecular Weight666.84 g/mol
Exact Mass666.41
IUPAC Name3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane
SMILESCC.CN(C=O)CC(=O)NC1CN(C(=O)NCCF)CCC2CCC(C(N)=O)N2C1=O.COC(C)(C)C.c1ccc2c(c1)CCCO2
InChIInChI=1S/C17H27FN6O5.C9H10O.C5H12O.C2H6/c1-22(10-25)9-14(26)21-12-8-23(17(29)20-6-5-18)7-4-11-2-3-13(15(19)27)24(11)16(12)28;1-2-6-9-8(4-1)5-3-7-10-9;1-5(2,3)6-4;1-2/h10-13H,2-9H2,1H3,(H2,19,27)(H,20,29)(H,21,26);1-2,4,6H,3,5,7H2;1-4H3;1-2H3
InChIKeyCLPYRKJFPNJBHL-UHFFFAOYSA-N
XLogP2.26
TPSA163.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.84
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane?
The IUPAC name of 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane (CID 171789941) is 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane.
What is the SMILES notation for 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane?
The canonical SMILES for 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane is CC.CN(C=O)CC(=O)NC1CN(C(=O)NCCF)CCC2CCC(C(N)=O)N2C1=O.COC(C)(C)C.c1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane?
The InChIKey is CLPYRKJFPNJBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN6O5.C9H10O.C5H12O.C2H6/c1-22(10-25)9-14(26)21-12-8-23(17(29)20-6-5-18)7-4-11-2-3-13(15(19)27)24(11)16(12)28;1-2-6-9-8(4-1)5-3-7-10-9;1-5(2,3)6-4;1-2/h10-13H,2-9H2,1H3,(H2,19,27)(H,20,29)(H,21,26);1-2,4,6H,3,5,7H2;1-4H3;1-2H3.
What are the key properties of 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane?
3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane has a molecular weight of 666.84 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;ethane;3-N-(2-fluoroethyl)-5-[[2-[formyl(methyl)amino]acetyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 171789941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).