2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol

C35H43ClFNO5 — CID 145275572

IUPAC2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CCN(C(=O)C2=CCCC(F)=C2)CC3)cc(Cl)c2c1CCCO2
InChIInChI=1S/C31H33ClFNO4.C4H10O/c1-17-22-9-11-34(31(37)20-6-4-7-21(33)14-20)12-10-23(22)19(3)29(26(17)16-28(35)36)25-15-27(32)30-24(18(25)2)8-5-13-38-30;1-4(2,3)5/h6,14-15H,4-5,7-13,16H2,1-3H3,(H,35,36);5H,1-3H3
InChIKeyDMJURQLNJIJRHC-UHFFFAOYSA-N
MW612.18 g/mol
LogP7.16
Rot. Bonds4

About 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol

2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 145275572) has the molecular formula C35H43ClFNO5 and a molecular weight of 612.18 g/mol. Its IUPAC name is 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol
PubChem CID145275572
Molecular FormulaC35H43ClFNO5
Molecular Weight612.18 g/mol
Exact Mass611.28
IUPAC Name2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CCN(C(=O)C2=CCCC(F)=C2)CC3)cc(Cl)c2c1CCCO2
InChIInChI=1S/C31H33ClFNO4.C4H10O/c1-17-22-9-11-34(31(37)20-6-4-7-21(33)14-20)12-10-23(22)19(3)29(26(17)16-28(35)36)25-15-27(32)30-24(18(25)2)8-5-13-38-30;1-4(2,3)5/h6,14-15H,4-5,7-13,16H2,1-3H3,(H,35,36);5H,1-3H3
InChIKeyDMJURQLNJIJRHC-UHFFFAOYSA-N
XLogP7.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.18
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol (CID 145275572) is 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CCN(C(=O)C2=CCCC(F)=C2)CC3)cc(Cl)c2c1CCCO2.
What is the InChIKey of 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is DMJURQLNJIJRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFNO4.C4H10O/c1-17-22-9-11-34(31(37)20-6-4-7-21(33)14-20)12-10-23(22)19(3)29(26(17)16-28(35)36)25-15-27(32)30-24(18(25)2)8-5-13-38-30;1-4(2,3)5/h6,14-15H,4-5,7-13,16H2,1-3H3,(H,35,36);5H,1-3H3.
What are the key properties of 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol?
2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 612.18 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(5-fluorocyclohexa-1,5-diene-1-carbonyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145275572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).