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

C35H28Cl2FN5O5 — CID 170018600

IUPAC4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESCn1ncc2c(-c3cc(Cl)c(C(=O)N4COc5c(cccc5-c5cc(N6C7CCC6COC7)c(C(=O)O)cc5F)C4)c(Cl)c3)cncc21
InChIInChI=1S/C35H28Cl2FN5O5/c1-41-31-13-39-11-25(26(31)12-40-41)19-7-27(36)32(28(37)8-19)34(44)42-14-18-3-2-4-22(33(18)48-17-42)23-10-30(24(35(45)46)9-29(23)38)43-20-5-6-21(43)16-47-15-20/h2-4,7-13,20-21H,5-6,14-17H2,1H3,(H,45,46)
InChIKeyNOZFFGQPWVSFRD-UHFFFAOYSA-N
MW688.54 g/mol
LogP6.81
Rot. Bonds5

About 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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 170018600) has the molecular formula C35H28Cl2FN5O5 and a molecular weight of 688.54 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
PubChem CID170018600
Molecular FormulaC35H28Cl2FN5O5
Molecular Weight688.54 g/mol
Exact Mass687.15
IUPAC Name4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
SMILESCn1ncc2c(-c3cc(Cl)c(C(=O)N4COc5c(cccc5-c5cc(N6C7CCC6COC7)c(C(=O)O)cc5F)C4)c(Cl)c3)cncc21
InChIInChI=1S/C35H28Cl2FN5O5/c1-41-31-13-39-11-25(26(31)12-40-41)19-7-27(36)32(28(37)8-19)34(44)42-14-18-3-2-4-22(33(18)48-17-42)23-10-30(24(35(45)46)9-29(23)38)43-20-5-6-21(43)16-47-15-20/h2-4,7-13,20-21H,5-6,14-17H2,1H3,(H,45,46)
InChIKeyNOZFFGQPWVSFRD-UHFFFAOYSA-N
XLogP6.81
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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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Related Compounds

4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170014386
4-[3-(2,6-dichloro-4-fluorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975682
4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170018475
4-[3-[2,6-dichloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975522
4-[3-[2,6-dichloro-4-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170017950
4-[3-[2,6-dichloro-4-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170017777
4-[3-[2,6-dichloro-4-(3,3-dimethoxyazetidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975469
4-[3-[2,6-dichloro-4-[4-(oxolan-3-yl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170018850
4-[3-[2-chloro-4-[(2R)-2,4-dimethylpiperazin-1-yl]-6-fluorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975711
4-[3-[2,6-dichloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975714
4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 170014506
4-[3-[2,6-dichloro-4-(6,6-dimethoxy-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 168975438

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 170018600) is 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is Cn1ncc2c(-c3cc(Cl)c(C(=O)N4COc5c(cccc5-c5cc(N6C7CCC6COC7)c(C(=O)O)cc5F)C4)c(Cl)c3)cncc21.
What is the InChIKey of 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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 NOZFFGQPWVSFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2FN5O5/c1-41-31-13-39-11-25(26(31)12-40-41)19-7-27(36)32(28(37)8-19)34(44)42-14-18-3-2-4-22(33(18)48-17-42)23-10-30(24(35(45)46)9-29(23)38)43-20-5-6-21(43)16-47-15-20/h2-4,7-13,20-21H,5-6,14-17H2,1H3,(H,45,46).
What are the key properties of 4-[3-[2,6-dichloro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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 688.54 g/mol, XLogP of 6.81, 5 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-(1-methylpyrazolo[5,4-c]pyridin-4-yl)benzoyl]-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 170018600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).