(1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid

C30H26BrF4N3O5 — CID 176682646

IUPAC(1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid
SMILESCc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC3(C(=O)O)CC1[C@@]2(Oc1ccccc1OC(F)F)C3
InChIInChI=1S/C30H26BrF4N3O5/c1-15-22(17-10-16(31)6-7-18(17)36-23(15)38-13-28(34,35)14-38)24(39)37-29-9-8-27(25(40)41)11-21(29)30(29,12-27)43-20-5-3-2-4-19(20)42-26(32)33/h2-7,10,21,26H,8-9,11-14H2,1H3,(H,37,39)(H,40,41)/t21?,27?,29?,30-/m0/s1
InChIKeyVRCKRITYXLXLNE-ZISOEPGASA-N
MW664.45 g/mol
LogP5.94
Rot. Bonds8

About (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid

(1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid (PubChem CID 176682646) has the molecular formula C30H26BrF4N3O5 and a molecular weight of 664.45 g/mol. Its IUPAC name is (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid
PubChem CID176682646
Molecular FormulaC30H26BrF4N3O5
Molecular Weight664.45 g/mol
Exact Mass663.10
IUPAC Name(1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid
SMILESCc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC3(C(=O)O)CC1[C@@]2(Oc1ccccc1OC(F)F)C3
InChIInChI=1S/C30H26BrF4N3O5/c1-15-22(17-10-16(31)6-7-18(17)36-23(15)38-13-28(34,35)14-38)24(39)37-29-9-8-27(25(40)41)11-21(29)30(29,12-27)43-20-5-3-2-4-19(20)42-26(32)33/h2-7,10,21,26H,8-9,11-14H2,1H3,(H,37,39)(H,40,41)/t21?,27?,29?,30-/m0/s1
InChIKeyVRCKRITYXLXLNE-ZISOEPGASA-N
XLogP5.94
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.45
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid?
The IUPAC name of (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid (CID 176682646) is (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid.
What is the SMILES notation for (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid?
The canonical SMILES for (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid is Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC3(C(=O)O)CC1[C@@]2(Oc1ccccc1OC(F)F)C3.
What is the InChIKey of (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid?
The InChIKey is VRCKRITYXLXLNE-ZISOEPGASA-N. The full InChI is InChI=1S/C30H26BrF4N3O5/c1-15-22(17-10-16(31)6-7-18(17)36-23(15)38-13-28(34,35)14-38)24(39)37-29-9-8-27(25(40)41)11-21(29)30(29,12-27)43-20-5-3-2-4-19(20)42-26(32)33/h2-7,10,21,26H,8-9,11-14H2,1H3,(H,37,39)(H,40,41)/t21?,27?,29?,30-/m0/s1.
What are the key properties of (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid?
(1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid has a molecular weight of 664.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-1-[2-(difluoromethoxy)phenoxy]tricyclo[3.2.1.02,7]octane-5-carboxylic acid is sourced from PubChem (CID 176682646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).