4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C31H33N5O7S — CID 70302792

About 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 70302792) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 70302792
• Molecular Formula: C31H33N5O7S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.21
• IUPAC Name: 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CN(Cc1ccc2c(c1)NC(=O)CO2)C(=O)c1nc2sc3c(c2c(=O)[nH]1)C(C(=O)NCC12CCC(C(=O)O)(CC1)CC2)CC3
• InChI: InChI=1S/C31H33N5O7S/c1-36(13-16-2-4-19-18(12-16)33-21(37)14-43-19)28(40)24-34-26(39)23-22-17(3-5-20(22)44-27(23)35-24)25(38)32-15-30-6-9-31(10-7-30,11-8-30)29(41)42/h2,4,12,17H,3,5-11,13-15H2,1H3,(H,32,38)(H,33,37)(H,41,42)(H,34,35,39)
• InChIKey: MNKXXKVSLAOLHY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 170.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 70302792) is 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is CN(Cc1ccc2c(c1)NC(=O)CO2)C(=O)c1nc2sc3c(c2c(=O)[nH]1)C(C(=O)NCC12CCC(C(=O)O)(CC1)CC2)CC3.

What is the InChIKey of 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is MNKXXKVSLAOLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S/c1-36(13-16-2-4-19-18(12-16)33-21(37)14-43-19)28(40)24-34-26(39)23-22-17(3-5-20(22)44-27(23)35-24)25(38)32-15-30-6-9-31(10-7-30,11-8-30)29(41)42/h2,4,12,17H,3,5-11,13-15H2,1H3,(H,32,38)(H,33,37)(H,41,42)(H,34,35,39).

What are the key properties of 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 619.70 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 70302792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).