4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid

C33H32Cl2FN3O7 — CID 168975636

IUPAC4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESCOc1cc2c(c(-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)c1)OCN(C(=O)c1c(Cl)cc(N3CC(OC)C3)cc1Cl)C2
InChIInChI=1S/C33H32Cl2FN3O7/c1-43-21-5-17-11-38(32(40)30-26(34)6-20(7-27(30)35)37-12-22(13-37)44-2)16-46-31(17)24(8-21)23-10-29(25(33(41)42)9-28(23)36)39-18-3-4-19(39)15-45-14-18/h5-10,18-19,22H,3-4,11-16H2,1-2H3,(H,41,42)
InChIKeyORSVVUJJJMSFTK-UHFFFAOYSA-N
MW672.54 g/mol
LogP5.70
Rot. Bonds7

About 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid

4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (PubChem CID 168975636) has the molecular formula C33H32Cl2FN3O7 and a molecular weight of 672.54 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
PubChem CID168975636
Molecular FormulaC33H32Cl2FN3O7
Molecular Weight672.54 g/mol
Exact Mass671.16
IUPAC Name4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESCOc1cc2c(c(-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)c1)OCN(C(=O)c1c(Cl)cc(N3CC(OC)C3)cc1Cl)C2
InChIInChI=1S/C33H32Cl2FN3O7/c1-43-21-5-17-11-38(32(40)30-26(34)6-20(7-27(30)35)37-12-22(13-37)44-2)16-46-31(17)24(8-21)23-10-29(25(33(41)42)9-28(23)36)39-18-3-4-19(39)15-45-14-18/h5-10,18-19,22H,3-4,11-16H2,1-2H3,(H,41,42)
InChIKeyORSVVUJJJMSFTK-UHFFFAOYSA-N
XLogP5.70
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The IUPAC name of 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 168975636) is 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.
What is the SMILES notation for 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The canonical SMILES for 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is COc1cc2c(c(-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)c1)OCN(C(=O)c1c(Cl)cc(N3CC(OC)C3)cc1Cl)C2.
What is the InChIKey of 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
The InChIKey is ORSVVUJJJMSFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2FN3O7/c1-43-21-5-17-11-38(32(40)30-26(34)6-20(7-27(30)35)37-12-22(13-37)44-2)16-46-31(17)24(8-21)23-10-29(25(33(41)42)9-28(23)36)39-18-3-4-19(39)15-45-14-18/h5-10,18-19,22H,3-4,11-16H2,1-2H3,(H,41,42).
What are the key properties of 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?
4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid has a molecular weight of 672.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-dichloro-4-(3-methoxyazetidin-1-yl)benzoyl]-6-methoxy-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is sourced from PubChem (CID 168975636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).